/7H2O/7H2O-solo/water CONF42

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF42_orca
O	-0.943155	2.765705	-0.621570
H	-0.073424	2.329987	-0.722847
H	-0.776589	3.498024	-0.021412
H	0.615803	-2.895934	1.005022
O	1.363479	1.251422	-0.713802
H	2.243884	1.630417	-0.800519
O	-1.943978	-1.302541	-0.760637
H	-1.903475	-0.583503	-0.089497
H	1.311642	0.906362	0.204723
H	-2.511653	-0.952941	-1.455075
O	1.381583	-2.378182	0.737680
H	1.170018	-2.094517	-0.182415
O	0.637104	-1.368078	-1.680530
H	-0.310068	-1.342919	-1.419779
H	0.950971	-0.464964	-1.505739
O	0.942659	0.088140	1.722032
H	1.130323	-0.845443	1.460281
H	1.519621	0.280047	2.467284
O	-1.762499	0.704057	1.083879
H	-1.576234	1.460588	0.492188
H	-0.891933	0.491567	1.461263

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961366
O1	H2	0.978028
H4	O11	0.962267
O5	H9	0.982569
O5	H6	0.962429
O7	H8	0.984421
O7	H10	0.962663
O11	H12	0.985799
O13	H15	0.971946
O13	H14	0.982730
O16	H18	0.961828
O16	H17	0.987577
O19	H20	0.978331
O19	H21	0.972346

Solvation input


CPCM Dielectric	-0.06377567Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01011742	Eh
Nuclear Repulsion	392.28080751	Eh
Electronic Energy	-926.29092493	Eh
One Electron Energy	-1517.43610234	Eh
Two Electron Energy	591.14517740	Eh
Potential Energy	-1064.67667029	Eh
Kinetic Energy	530.66655286	Eh
Virial Ratio	2.00630069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.28891	0.24811	1.53702
y	1.57793	0.15431	1.73224
z	1.13149	0.14308	1.27457
μ [Debye]			6.71901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01011742	Eh
Dispersion correction	-0.00751018	Eh
Final Single Point Energy	-533.95835283	Eh
CPCM Dielectric	-0.06377567	Eh
Nuclear Repulsion	392.28080751	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF42_orca
O	-0.944478	2.768318	-0.619602
H	-0.076681	2.329216	-0.724752
H	-0.772841	3.497420	-0.016074
H	0.616179	-2.895405	1.007764
O	1.361296	1.251650	-0.714822
H	2.241411	1.630462	-0.803044
O	-1.946037	-1.303264	-0.762866
H	-1.904249	-0.586347	-0.089025
H	1.311983	0.904572	0.203158
H	-2.505038	-0.947106	-1.459461
O	1.382074	-2.377949	0.738876
H	1.170454	-2.095440	-0.181616
O	0.637439	-1.369883	-1.678557
H	-0.309782	-1.345472	-1.417630
H	0.950034	-0.465614	-1.508016
O	0.942419	0.088701	1.721088
H	1.129800	-0.845748	1.461043
H	1.519115	0.282214	2.466476
O	-1.761577	0.702447	1.082314
H	-1.576759	1.462976	0.495239
H	-0.890678	0.491553	1.460035

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961923
O1	H2	0.978232
H4	O11	0.962630
O5	H9	0.982640
O5	H6	0.962229
O7	H8	0.984773
O7	H10	0.961548
O11	H12	0.985850
O13	H15	0.971855
O13	H14	0.982805
O16	H18	0.962096
O16	H17	0.987892
O19	H20	0.978376
O19	H21	0.972427

Solvation input


CPCM Dielectric	-0.06373910Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01009632	Eh
Nuclear Repulsion	392.27400859	Eh
Electronic Energy	-926.28410491	Eh
One Electron Energy	-1517.42026127	Eh
Two Electron Energy	591.13615636	Eh
Potential Energy	-1064.67508508	Eh
Kinetic Energy	530.66498875	Eh
Virial Ratio	2.00630361

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.29904	0.24853	1.54757
y	1.57919	0.15409	1.73328
z	1.13304	0.14297	1.27601
μ [Debye]			6.73814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01009632	Eh
Dispersion correction	-0.00751052	Eh
Final Single Point Energy	-533.95832316	Eh
CPCM Dielectric	-0.0637391	Eh
Nuclear Repulsion	392.27400859	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF42_orca
O	-0.943965	2.768451	-0.618494
H	-0.074942	2.331252	-0.720861
H	-0.774994	3.498974	-0.015829
H	0.615406	-2.895378	1.008012
O	1.360807	1.250742	-0.715944
H	2.240860	1.629780	-0.803463
O	-1.944315	-1.301879	-0.762310
H	-1.904359	-0.582065	-0.091430
H	1.309890	0.906055	0.202898
H	-2.506422	-0.951076	-1.458905
O	1.381539	-2.378223	0.739153
H	1.170228	-2.095300	-0.181353
O	0.637568	-1.371117	-1.679039
H	-0.309643	-1.345447	-1.418316
H	0.951857	-0.467824	-1.506760
O	0.942369	0.088596	1.720497
H	1.130768	-0.845585	1.459896
H	1.518898	0.282493	2.465948
O	-1.761464	0.703121	1.083885
H	-1.576080	1.460857	0.493428
H	-0.889925	0.490876	1.459520

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961988
O1	H2	0.978173
H4	O11	0.962650
O5	H9	0.982686
O5	H6	0.962197
O7	H8	0.984789
O7	H10	0.961390
O11	H12	0.985915
O13	H15	0.971800
O13	H14	0.982774
O16	H18	0.962122
O16	H17	0.987978
O19	H20	0.978351
O19	H21	0.972486

Solvation input


CPCM Dielectric	-0.06382753Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01013866	Eh
Nuclear Repulsion	392.30452801	Eh
Electronic Energy	-926.31466667	Eh
One Electron Energy	-1517.48047193	Eh
Two Electron Energy	591.16580526	Eh
Potential Energy	-1064.67556192	Eh
Kinetic Energy	530.66542325	Eh
Virial Ratio	2.00630287

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.29554	0.24818	1.54372
y	1.58001	0.15362	1.73363
z	1.12976	0.14259	1.27235
μ [Debye]			6.72852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01013866	Eh
Dispersion correction	-0.00751163	Eh
Final Single Point Energy	-533.95834675	Eh
CPCM Dielectric	-0.06382753	Eh
Nuclear Repulsion	392.30452801	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF42_orca
O	-0.944325	2.769781	-0.616366
H	-0.075961	2.331956	-0.721409
H	-0.773070	3.499541	-0.013804
H	0.615268	-2.895355	1.008874
O	1.359500	1.251100	-0.716907
H	2.239720	1.629909	-0.804748
O	-1.943672	-1.301743	-0.763986
H	-1.902302	-0.584408	-0.090631
H	1.309163	0.905529	0.201625
H	-2.505566	-0.947409	-1.459701
O	1.381071	-2.377834	0.740424
H	1.170007	-2.095216	-0.180279
O	0.638302	-1.372476	-1.678546
H	-0.309234	-1.347603	-1.418934
H	0.951368	-0.468750	-1.506259
O	0.942263	0.089206	1.719867
H	1.130002	-0.845184	1.459722
H	1.518745	0.283028	2.465201
O	-1.761133	0.701839	1.083005
H	-1.576322	1.460457	0.493545
H	-0.889738	0.490941	1.459843

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961748
O1	H2	0.978152
H4	O11	0.962470
O5	H9	0.982677
O5	H6	0.962289
O7	H8	0.984727
O7	H10	0.961923
O11	H12	0.985959
O13	H15	0.971810
O13	H14	0.982772
O16	H18	0.961988
O16	H17	0.987930
O19	H20	0.978325
O19	H21	0.972530

Solvation input


CPCM Dielectric	-0.06377417Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01018291	Eh
Nuclear Repulsion	392.32858010	Eh
Electronic Energy	-926.33876301	Eh
One Electron Energy	-1517.52819781	Eh
Two Electron Energy	591.18943480	Eh
Potential Energy	-1064.67652818	Eh
Kinetic Energy	530.66634528	Eh
Virial Ratio	2.00630121

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.29688	0.24787	1.54475
y	1.57956	0.15359	1.73316
z	1.13040	0.14232	1.27271
μ [Debye]			6.72971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01018291	Eh
Dispersion correction	-0.00751278	Eh
Final Single Point Energy	-533.95837844	Eh
CPCM Dielectric	-0.06377417	Eh
Nuclear Repulsion	392.3285801	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF42_orca
O	-0.944780	2.773181	-0.613185
H	-0.077642	2.333278	-0.719831
H	-0.771408	3.499696	-0.007397
H	0.614722	-2.894006	1.012413
O	1.356687	1.250582	-0.719380
H	2.236624	1.629944	-0.808185
O	-1.943613	-1.301403	-0.764596
H	-1.902490	-0.581987	-0.093527
H	1.307682	0.904956	0.199198
H	-2.499661	-0.946308	-1.465068
O	1.380736	-2.377745	0.742366
H	1.169244	-2.096869	-0.178840
O	0.638672	-1.376055	-1.676895
H	-0.308674	-1.349461	-1.416540
H	0.952293	-0.471769	-1.508355
O	0.942099	0.089771	1.718001
H	1.130870	-0.844887	1.459377
H	1.517752	0.285391	2.463440
O	-1.760362	0.700641	1.082702
H	-1.576101	1.462300	0.496953
H	-0.888563	0.488070	1.457886

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961697
O1	H2	0.978170
H4	O11	0.962408
O5	H9	0.982672
O5	H6	0.962336
O7	H8	0.984675
O7	H10	0.962259
O11	H12	0.986023
O13	H15	0.971852
O13	H14	0.982831
O16	H18	0.961937
O16	H17	0.987981
O19	H20	0.978355
O19	H21	0.972617

Solvation input


CPCM Dielectric	-0.06385363Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01014289	Eh
Nuclear Repulsion	392.35654529	Eh
Electronic Energy	-926.36668818	Eh
One Electron Energy	-1517.58031362	Eh
Two Electron Energy	591.21362544	Eh
Potential Energy	-1064.67563522	Eh
Kinetic Energy	530.66549233	Eh
Virial Ratio	2.00630275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.30328	0.24783	1.55111
y	1.58182	0.15310	1.73491
z	1.12660	0.14201	1.26861
μ [Debye]			6.73709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01014289	Eh
Dispersion correction	-0.00751431	Eh
Final Single Point Energy	-533.95831788	Eh
CPCM Dielectric	-0.06385363	Eh
Nuclear Repulsion	392.35654529	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF42_orca
O	-0.944678	2.773394	-0.612230
H	-0.077109	2.334169	-0.718288
H	-0.772136	3.500855	-0.007010
H	0.614415	-2.894338	1.012531
O	1.356471	1.250515	-0.720028
H	2.236419	1.629601	-0.808814
O	-1.942772	-1.300726	-0.766279
H	-1.902329	-0.583528	-0.092533
H	1.307308	0.905268	0.198703
H	-2.500408	-0.944849	-1.464251
O	1.380633	-2.377884	0.742834
H	1.169697	-2.096976	-0.178526
O	0.639333	-1.376693	-1.676965
H	-0.308315	-1.350545	-1.417385
H	0.952418	-0.472425	-1.507712
O	0.942077	0.090037	1.717644
H	1.129874	-0.845048	1.459450
H	1.518064	0.285544	2.463003
O	-1.760155	0.700562	1.083079
H	-1.576794	1.460641	0.495059
H	-0.887925	0.489750	1.458259

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961905
O1	H2	0.978183
H4	O11	0.962575
O5	H9	0.982690
O5	H6	0.962236
O7	H8	0.984856
O7	H10	0.961650
O11	H12	0.986057
O13	H15	0.971787
O13	H14	0.982905
O16	H18	0.962052
O16	H17	0.988087
O19	H20	0.978319
O19	H21	0.972619

Solvation input


CPCM Dielectric	-0.06380241Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01022456	Eh
Nuclear Repulsion	392.35468780	Eh
Electronic Energy	-926.36491236	Eh
One Electron Energy	-1517.57860540	Eh
Two Electron Energy	591.21369304	Eh
Potential Energy	-1064.67644409	Eh
Kinetic Energy	530.66621953	Eh
Virial Ratio	2.00630152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.29962	0.24744	1.54705
y	1.58124	0.15261	1.73386
z	1.12899	0.14214	1.27113
μ [Debye]			6.73236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01022456	Eh
Dispersion correction	-0.00751406	Eh
Final Single Point Energy	-533.95839594	Eh
CPCM Dielectric	-0.06380241	Eh
Nuclear Repulsion	392.3546878	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF42_orca
O	-0.945283	2.775396	-0.608900
H	-0.078605	2.335245	-0.718856
H	-0.769711	3.501917	-0.003329
H	0.613971	-2.894356	1.014080
O	1.354801	1.250637	-0.721682
H	2.234708	1.629717	-0.810599
O	-1.942353	-1.300137	-0.767724
H	-1.901268	-0.582632	-0.094261
H	1.305851	0.905439	0.197103
H	-2.498727	-0.943767	-1.466231
O	1.380408	-2.378119	0.744448
H	1.169949	-2.097492	-0.177181
O	0.639995	-1.379093	-1.676311
H	-0.307990	-1.352795	-1.417703
H	0.952796	-0.474791	-1.506970
O	0.941676	0.090466	1.716549
H	1.130675	-0.844541	1.458668
H	1.517260	0.286979	2.461997
O	-1.759802	0.699625	1.082996
H	-1.576789	1.460770	0.496337
H	-0.887473	0.488862	1.458111

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961964
O1	H2	0.978240
H4	O11	0.962615
O5	H9	0.982712
O5	H6	0.962208
O7	H8	0.984913
O7	H10	0.961490
O11	H12	0.986126
O13	H15	0.971742
O13	H14	0.982978
O16	H18	0.962085
O16	H17	0.988161
O19	H20	0.978266
O19	H21	0.972672

Solvation input


CPCM Dielectric	-0.06381473Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01018398	Eh
Nuclear Repulsion	392.35582750	Eh
Electronic Energy	-926.36601147	Eh
One Electron Energy	-1517.57900533	Eh
Two Electron Energy	591.21299385	Eh
Potential Energy	-1064.67551100	Eh
Kinetic Energy	530.66532702	Eh
Virial Ratio	2.00630314

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.30328	0.24738	1.55065
y	1.58232	0.15252	1.73484
z	1.12570	0.14173	1.26743
μ [Debye]			6.73484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01018398	Eh
Dispersion correction	-0.00751437	Eh
Final Single Point Energy	-533.95834669	Eh
CPCM Dielectric	-0.06381473	Eh
Nuclear Repulsion	392.3558275	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF42_orca
O	-0.945497	2.779728	-0.604475
H	-0.079463	2.338538	-0.714479
H	-0.769860	3.503519	0.004223
H	0.614456	-2.894407	1.018607
O	1.351541	1.250316	-0.725692
H	2.231219	1.629793	-0.815615
O	-1.941665	-1.298847	-0.771002
H	-1.899743	-0.582715	-0.096098
H	1.304179	0.904782	0.193039
H	-2.493945	-0.938725	-1.471179
O	1.380275	-2.377963	0.747795
H	1.169476	-2.099795	-0.174591
O	0.641218	-1.384373	-1.674451
H	-0.307121	-1.356705	-1.416865
H	0.953694	-0.479390	-1.508188
O	0.941684	0.092032	1.713912
H	1.128931	-0.844103	1.458525
H	1.516773	0.289278	2.459473
O	-1.758960	0.697999	1.082412
H	-1.576821	1.461233	0.498248
H	-0.886276	0.487149	1.456947

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961891
O1	H2	0.978143
H4	O11	0.962565
O5	H9	0.982702
O5	H6	0.962249
O7	H8	0.984935
O7	H10	0.961743
O11	H12	0.986210
O13	H15	0.971740
O13	H14	0.983088
O16	H18	0.962026
O16	H17	0.988247
O19	H20	0.978237
O19	H21	0.972785

Solvation input


CPCM Dielectric	-0.06385037Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01021731	Eh
Nuclear Repulsion	392.35796934	Eh
Electronic Energy	-926.36818665	Eh
One Electron Energy	-1517.58147568	Eh
Two Electron Energy	591.21328903	Eh
Potential Energy	-1064.67584128	Eh
Kinetic Energy	530.66562397	Eh
Virial Ratio	2.00630264

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.30540	0.24680	1.55220
y	1.58204	0.15170	1.73375
z	1.12789	0.14138	1.26927
μ [Debye]			6.73757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01021731	Eh
Dispersion correction	-0.00751473	Eh
Final Single Point Energy	-533.95836795	Eh
CPCM Dielectric	-0.06385037	Eh
Nuclear Repulsion	392.35796934	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF42_orca
O	-0.945633	2.778232	-0.605651
H	-0.079557	2.337250	-0.716257
H	-0.769456	3.503260	0.001237
H	0.613807	-2.893941	1.017268
O	1.352602	1.250574	-0.724185
H	2.232466	1.629789	-0.813849
O	-1.941582	-1.298936	-0.770070
H	-1.900862	-0.582448	-0.095657
H	1.304822	0.904965	0.194456
H	-2.495823	-0.940585	-1.469864
O	1.380364	-2.378619	0.746658
H	1.169725	-2.099485	-0.175388
O	0.641072	-1.382581	-1.675091
H	-0.306888	-1.355573	-1.416354
H	0.953361	-0.477542	-1.508640
O	0.941598	0.091054	1.715002
H	1.130843	-0.844213	1.458356
H	1.516888	0.288550	2.460293
O	-1.759456	0.698435	1.082797
H	-1.577392	1.461322	0.498098
H	-0.886806	0.487832	1.457386

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961778
O1	H2	0.978155
H4	O11	0.962495
O5	H9	0.982665
O5	H6	0.962291
O7	H8	0.984808
O7	H10	0.961930
O11	H12	0.986131
O13	H15	0.971764
O13	H14	0.983007
O16	H18	0.961989
O16	H17	0.988132
O19	H20	0.978272
O19	H21	0.972722

Solvation input


CPCM Dielectric	-0.06382057Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01022475	Eh
Nuclear Repulsion	392.34474365	Eh
Electronic Energy	-926.35496840	Eh
One Electron Energy	-1517.55701650	Eh
Two Electron Energy	591.20204810	Eh
Potential Energy	-1064.67613589	Eh
Kinetic Energy	530.66591113	Eh
Virial Ratio	2.00630211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.30447	0.24681	1.55128
y	1.58387	0.15170	1.73557
z	1.12549	0.14131	1.26680
μ [Debye]			6.73623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01022475	Eh
Dispersion correction	-0.00751382	Eh
Final Single Point Energy	-533.95838701	Eh
CPCM Dielectric	-0.06382057	Eh
Nuclear Repulsion	392.34474365	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF42_orca
O	-0.945633	2.778232	-0.605651
H	-0.079557	2.337250	-0.716257
H	-0.769456	3.503260	0.001237
H	0.613807	-2.893941	1.017268
O	1.352602	1.250574	-0.724185
H	2.232466	1.629789	-0.813849
O	-1.941582	-1.298936	-0.770070
H	-1.900862	-0.582448	-0.095657
H	1.304822	0.904965	0.194456
H	-2.495823	-0.940585	-1.469864
O	1.380364	-2.378619	0.746658
H	1.169725	-2.099485	-0.175388
O	0.641072	-1.382581	-1.675091
H	-0.306888	-1.355573	-1.416354
H	0.953361	-0.477542	-1.508640
O	0.941598	0.091054	1.715002
H	1.130843	-0.844213	1.458356
H	1.516888	0.288550	2.460293
O	-1.759456	0.698435	1.082797
H	-1.577392	1.461322	0.498098
H	-0.886806	0.487832	1.457386

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961778
O1	H2	0.978155
H4	O11	0.962495
O5	H9	0.982665
O5	H6	0.962291
O7	H8	0.984808
O7	H10	0.961930
O11	H12	0.986131
O13	H15	0.971764
O13	H14	0.983007
O16	H18	0.961989
O16	H17	0.988132
O19	H20	0.978272
O19	H21	0.972722

Solvation input


CPCM Dielectric	-0.06382131Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01021130	Eh
Nuclear Repulsion	392.34474365	Eh
Electronic Energy	-926.35495495	Eh
One Electron Energy	-1517.55680865	Eh
Two Electron Energy	591.20185369	Eh
Potential Energy	-1064.67593949	Eh
Kinetic Energy	530.66572818	Eh
Virial Ratio	2.00630243

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.30447	0.24678	1.55125
y	1.58387	0.15168	1.73555
z	1.12549	0.14138	1.26687
μ [Debye]			6.73622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0102113	Eh
Dispersion correction	-0.00751382	Eh
Final Single Point Energy	-533.95837357	Eh
CPCM Dielectric	-0.06382131	Eh
Nuclear Repulsion	392.34474365	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF42_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496101
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances