/7H2O/7H2O-solo/water CONF1

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF1_orca
O	-0.899631	0.992949	-1.708136
H	-1.617465	0.465069	-1.297187
H	-0.544717	1.517541	-0.968602
H	2.228690	0.152672	-0.524356
O	-1.058150	-0.259270	1.837040
H	-0.434163	-0.961883	1.555061
O	-2.735615	-0.512875	-0.304375
H	-2.193924	-0.436904	0.513683
H	-0.638644	0.568177	1.550783
H	-3.495055	0.058519	-0.148325
O	2.637269	0.714848	0.165794
H	2.696519	0.131690	0.931121
O	1.087017	-0.835277	-1.505305
H	1.317278	-1.220282	-2.356864
H	0.355388	-0.194648	-1.678374
O	0.639787	-2.199113	0.848613
H	0.786038	-1.793364	-0.029789
H	0.057541	-2.945905	0.683450
O	0.263229	1.998714	0.666889
H	1.162393	1.627136	0.533887
H	0.387651	2.898992	0.982360

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	0.973690
O1	H2	0.981235
H4	O11	0.979431
O5	H6	0.981090
O5	H9	0.970874
O7	H10	0.963116
O7	H8	0.984083
O11	H12	0.964007
O13	H14	0.962498
O13	H15	0.987745
O16	H17	0.978576
O16	H18	0.961243
O19	H20	0.981965
O19	H21	0.962031

Solvation input


CPCM Dielectric	-0.05792104Eh
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	-534.00988904	Eh
Nuclear Repulsion	395.44880043	Eh
Electronic Energy	-929.45868947	Eh
One Electron Energy	-1523.77992750	Eh
Two Electron Energy	594.32123803	Eh
Potential Energy	-1064.66960434	Eh
Kinetic Energy	530.65971530	Eh
Virial Ratio	2.00631322

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16624	0.28348	0.44972
y	0.05565	-0.01804	0.03761
z	-0.21158	-0.09320	-0.30478
μ [Debye]			1.38419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00988904	Eh
Dispersion correction	-0.00766022	Eh
Final Single Point Energy	-533.9580063	Eh
CPCM Dielectric	-0.05792104	Eh
Nuclear Repulsion	395.44880043	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF1_orca
O	-0.894637	0.987290	-1.706891
H	-1.615910	0.463725	-1.296950
H	-0.548030	1.516487	-0.966470
H	2.223902	0.152094	-0.517343
O	-1.061536	-0.256862	1.830202
H	-0.434567	-0.959013	1.554978
O	-2.740688	-0.510014	-0.306664
H	-2.197684	-0.446923	0.512071
H	-0.632367	0.570425	1.553606
H	-3.492108	0.068571	-0.145527
O	2.637192	0.721882	0.162442
H	2.710864	0.145512	0.930421
O	1.088080	-0.835680	-1.506186
H	1.319987	-1.219130	-2.357707
H	0.346950	-0.204230	-1.675514
O	0.636596	-2.201919	0.847807
H	0.790431	-1.798239	-0.029778
H	0.052303	-2.946432	0.677157
O	0.262128	1.998078	0.666334
H	1.161261	1.624040	0.537677
H	0.389270	2.897126	0.983705

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	0.973863
O1	H2	0.981023
H4	O11	0.978557
O5	H6	0.980742
O5	H9	0.972160
O7	H10	0.961955
O7	H8	0.984460
O11	H12	0.963027
O13	H14	0.962238
O13	H15	0.988269
O16	H17	0.978150
O16	H18	0.961675
O19	H20	0.982292
O19	H21	0.961861

Solvation input


CPCM Dielectric	-0.05772588Eh
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	-534.00997288	Eh
Nuclear Repulsion	395.49555362	Eh
Electronic Energy	-929.50552650	Eh
One Electron Energy	-1523.88193920	Eh
Two Electron Energy	594.37641271	Eh
Potential Energy	-1064.67397725	Eh
Kinetic Energy	530.66400437	Eh
Virial Ratio	2.00630525

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18315	0.28277	0.46592
y	0.04867	-0.01243	0.03624
z	-0.17793	-0.09154	-0.26947
μ [Debye]			1.37118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00997288	Eh
Dispersion correction	-0.00765925	Eh
Final Single Point Energy	-533.95807126	Eh
CPCM Dielectric	-0.05772588	Eh
Nuclear Repulsion	395.49555362	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF1_orca
O	-0.891190	0.975457	-1.704487
H	-1.614916	0.456434	-1.293336
H	-0.549110	1.507828	-0.963769
H	2.219768	0.152977	-0.510840
O	-1.063550	-0.256945	1.825417
H	-0.435407	-0.957931	1.551631
O	-2.748569	-0.508831	-0.303580
H	-2.201096	-0.440970	0.512057
H	-0.629727	0.570375	1.551800
H	-3.490723	0.081474	-0.146058
O	2.636397	0.732552	0.157898
H	2.731249	0.163692	0.928646
O	1.088113	-0.838233	-1.505487
H	1.324294	-1.218261	-2.357125
H	0.348995	-0.202935	-1.673797
O	0.634179	-2.209955	0.846384
H	0.791097	-1.804034	-0.029063
H	0.042711	-2.947851	0.669225
O	0.260113	1.994813	0.669202
H	1.160212	1.624033	0.534622
H	0.388591	2.893096	0.988029

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	0.974218
O1	H2	0.980923
H4	O11	0.978109
O5	H6	0.980257
O5	H9	0.973410
O7	H10	0.961283
O7	H8	0.984680
O11	H12	0.962627
O13	H14	0.962024
O13	H15	0.989054
O16	H17	0.977652
O16	H18	0.962138
O19	H20	0.982735
O19	H21	0.961805

Solvation input


CPCM Dielectric	-0.05776138Eh
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	-534.01006649	Eh
Nuclear Repulsion	395.50967697	Eh
Electronic Energy	-929.51974345	Eh
One Electron Energy	-1523.90458944	Eh
Two Electron Energy	594.38484599	Eh
Potential Energy	-1064.67799364	Eh
Kinetic Energy	530.66792715	Eh
Virial Ratio	2.00629799

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21221	0.28182	0.49403
y	0.08341	-0.00440	0.07902
z	-0.17369	-0.09016	-0.26384
μ [Debye]			1.43769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01006649	Eh
Dispersion correction	-0.00765945	Eh
Final Single Point Energy	-533.95812113	Eh
CPCM Dielectric	-0.05776138	Eh
Nuclear Repulsion	395.50967697	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF1_orca
O	-0.882181	0.951639	-1.700511
H	-1.611038	0.437623	-1.291339
H	-0.548141	1.487991	-0.958513
H	2.220549	0.162985	-0.508966
O	-1.067103	-0.255903	1.817969
H	-0.443528	-0.960030	1.543801
O	-2.765501	-0.498723	-0.295589
H	-2.210465	-0.434564	0.516339
H	-0.629141	0.568090	1.537975
H	-3.488512	0.117005	-0.141076
O	2.635759	0.759975	0.145270
H	2.772874	0.201697	0.918804
O	1.093852	-0.842035	-1.499941
H	1.337886	-1.215242	-2.352263
H	0.347302	-0.211124	-1.664835
O	0.628098	-2.229166	0.843475
H	0.793907	-1.815841	-0.026684
H	0.020199	-2.950885	0.651803
O	0.255596	1.986910	0.674961
H	1.158953	1.622530	0.537675
H	0.382059	2.883841	0.999016

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	0.974586
O1	H2	0.981258
H4	O11	0.978172
O5	H6	0.979698
O5	H9	0.974254
O7	H10	0.962154
O7	H8	0.985601
O11	H12	0.963758
O13	H14	0.961919
O13	H15	0.991250
O16	H17	0.977500
O16	H18	0.962890
O19	H20	0.983704
O19	H21	0.962024

Solvation input


CPCM Dielectric	-0.05784894Eh
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	-534.01023578	Eh
Nuclear Repulsion	395.46253262	Eh
Electronic Energy	-929.47276839	Eh
One Electron Energy	-1523.80627759	Eh
Two Electron Energy	594.33350920	Eh
Potential Energy	-1064.67318683	Eh
Kinetic Energy	530.66295105	Eh
Virial Ratio	2.00630774

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25459	0.28131	0.53590
y	0.12376	0.01224	0.13600
z	-0.17441	-0.08957	-0.26398
μ [Debye]			1.55729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01023578	Eh
Dispersion correction	-0.00765818	Eh
Final Single Point Energy	-533.95816867	Eh
CPCM Dielectric	-0.05784894	Eh
Nuclear Repulsion	395.46253262	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF1_orca
O	-0.881548	0.948456	-1.699586
H	-1.612223	0.436451	-1.290900
H	-0.545995	1.485678	-0.959178
H	2.224853	0.170683	-0.515076
O	-1.067259	-0.256552	1.817729
H	-0.444924	-0.961993	1.544082
O	-2.767629	-0.494188	-0.293762
H	-2.213530	-0.431797	0.518828
H	-0.630356	0.567063	1.536287
H	-3.491257	0.120363	-0.139122
O	2.638954	0.763737	0.143269
H	2.769906	0.203545	0.914611
O	1.097743	-0.842767	-1.496486
H	1.341527	-1.216628	-2.348623
H	0.351853	-0.211444	-1.663161
O	0.625280	-2.231848	0.842701
H	0.793669	-1.817599	-0.026826
H	0.018187	-2.953088	0.649848
O	0.255774	1.983829	0.676048
H	1.160556	1.623600	0.536073
H	0.377837	2.881270	1.000614

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	0.974375
O1	H2	0.981356
H4	O11	0.978065
O5	H6	0.979709
O5	H9	0.973877
O7	H10	0.961886
O7	H8	0.985505
O11	H12	0.962254
O13	H14	0.961946
O13	H15	0.991313
O16	H17	0.977770
O16	H18	0.962258
O19	H20	0.983864
O19	H21	0.962103

Solvation input


CPCM Dielectric	-0.05774225Eh
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	-534.01031610	Eh
Nuclear Repulsion	395.46407728	Eh
Electronic Energy	-929.47439338	Eh
One Electron Energy	-1523.80842736	Eh
Two Electron Energy	594.33403399	Eh
Potential Energy	-1064.67703465	Eh
Kinetic Energy	530.66671856	Eh
Virial Ratio	2.00630075

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24761	0.28117	0.52878
y	0.12882	0.01250	0.14132
z	-0.18509	-0.09025	-0.27534
μ [Debye]			1.55734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0103161	Eh
Dispersion correction	-0.00765643	Eh
Final Single Point Energy	-533.9582311	Eh
CPCM Dielectric	-0.05774225	Eh
Nuclear Repulsion	395.46407728	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF1_orca
O	-0.876468	0.926600	-1.693947
H	-1.614646	0.422537	-1.287756
H	-0.540925	1.471372	-0.959734
H	2.237639	0.188240	-0.528808
O	-1.070146	-0.261368	1.811386
H	-0.451771	-0.971345	1.541230
O	-2.786573	-0.473128	-0.284317
H	-2.229265	-0.415869	0.526314
H	-0.632435	0.561701	1.531306
H	-3.499981	0.153539	-0.132329
O	2.645540	0.794029	0.123098
H	2.800001	0.241419	0.894315
O	1.115403	-0.849302	-1.481188
H	1.363525	-1.219140	-2.333984
H	0.368683	-0.219335	-1.652773
O	0.611657	-2.251141	0.836937
H	0.792851	-1.830077	-0.027849
H	-0.002033	-2.962276	0.635191
O	0.250605	1.970988	0.681573
H	1.159387	1.620754	0.537776
H	0.360358	2.868554	1.010936

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	0.973876
O1	H2	0.981824
H4	O11	0.978951
O5	H6	0.979510
O5	H9	0.973385
O7	H10	0.961646
O7	H8	0.985390
O11	H12	0.961255
O13	H14	0.962084
O13	H15	0.991913
O16	H17	0.978765
O16	H18	0.960744
O19	H20	0.984493
O19	H21	0.962367

Solvation input


CPCM Dielectric	-0.05772947Eh
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	-534.01042459	Eh
Nuclear Repulsion	395.36114425	Eh
Electronic Energy	-929.37156883	Eh
One Electron Energy	-1523.62401679	Eh
Two Electron Energy	594.25244795	Eh
Potential Energy	-1064.67894676	Eh
Kinetic Energy	530.66852217	Eh
Virial Ratio	2.00629753

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.27580	0.28546	0.56126
y	0.16374	0.01761	0.18135
z	-0.19415	-0.09419	-0.28833
μ [Debye]			1.66878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01042459	Eh
Dispersion correction	-0.00764388	Eh
Final Single Point Energy	-533.95821763	Eh
CPCM Dielectric	-0.05772947	Eh
Nuclear Repulsion	395.36114425	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF1_orca
O	-0.873101	0.916989	-1.692046
H	-1.615230	0.418402	-1.286156
H	-0.539354	1.465259	-0.959684
H	2.241674	0.198592	-0.532679
O	-1.071779	-0.264867	1.810036
H	-0.458100	-0.977929	1.537906
O	-2.795911	-0.462676	-0.281043
H	-2.235163	-0.412405	0.528107
H	-0.630774	0.556760	1.529431
H	-3.502198	0.172045	-0.127267
O	2.649198	0.808500	0.115772
H	2.814906	0.257443	0.886321
O	1.125335	-0.850673	-1.474168
H	1.374006	-1.221238	-2.326520
H	0.368728	-0.232061	-1.645542
O	0.605708	-2.260189	0.834742
H	0.796222	-1.834452	-0.026095
H	-0.013507	-2.964999	0.624519
O	0.249209	1.965074	0.685147
H	1.160947	1.626324	0.530206
H	0.350585	2.862853	1.016393

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	0.973828
O1	H2	0.981881
H4	O11	0.979057
O5	H6	0.979344
O5	H9	0.973805
O7	H10	0.961956
O7	H8	0.985743
O11	H12	0.961701
O13	H14	0.962112
O13	H15	0.992222
O16	H17	0.979075
O16	H18	0.961446
O19	H20	0.984898
O19	H21	0.962293

Solvation input


CPCM Dielectric	-0.05778097Eh
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	-534.01048377	Eh
Nuclear Repulsion	395.22462495	Eh
Electronic Energy	-929.23510872	Eh
One Electron Energy	-1523.35598845	Eh
Two Electron Energy	594.12087974	Eh
Potential Energy	-1064.67550397	Eh
Kinetic Energy	530.66502020	Eh
Virial Ratio	2.00630429

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.27920	0.28797	0.56717
y	0.17503	0.01986	0.19489
z	-0.20638	-0.09702	-0.30340
μ [Debye]			1.70833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01048377	Eh
Dispersion correction	-0.00763744	Eh
Final Single Point Energy	-533.95824102	Eh
CPCM Dielectric	-0.05778097	Eh
Nuclear Repulsion	395.22462495	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF1_orca
O	-0.869558	0.900320	-1.691445
H	-1.616643	0.411066	-1.283819
H	-0.538901	1.453873	-0.961639
H	2.246890	0.213114	-0.537522
O	-1.074229	-0.271015	1.808337
H	-0.467862	-0.988597	1.532359
O	-2.811615	-0.446189	-0.275395
H	-2.244655	-0.410090	0.531002
H	-0.626695	0.547368	1.525173
H	-3.503568	0.204342	-0.117224
O	2.654790	0.832058	0.102409
H	2.839417	0.285463	0.873537
O	1.138794	-0.853363	-1.462987
H	1.389159	-1.226823	-2.313695
H	0.373946	-0.245805	-1.636114
O	0.595443	-2.274355	0.831868
H	0.802150	-1.840973	-0.021600
H	-0.032360	-2.968533	0.604973
O	0.247647	1.957673	0.685631
H	1.164147	1.632819	0.530191
H	0.335093	2.854392	1.023339

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	0.973844
O1	H2	0.981664
H4	O11	0.979278
O5	H6	0.979167
O5	H9	0.974792
O7	H10	0.962812
O7	H8	0.986419
O11	H12	0.963064
O13	H14	0.962216
O13	H15	0.992014
O16	H17	0.979263
O16	H18	0.963069
O19	H20	0.984715
O19	H21	0.962184

Solvation input


CPCM Dielectric	-0.05798762Eh
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	-534.01053614	Eh
Nuclear Repulsion	394.96326487	Eh
Electronic Energy	-928.97380101	Eh
One Electron Energy	-1522.83720645	Eh
Two Electron Energy	593.86340544	Eh
Potential Energy	-1064.66936670	Eh
Kinetic Energy	530.65883057	Eh
Virial Ratio	2.00631612

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29763	0.29114	0.58877
y	0.19257	0.02276	0.21533
z	-0.20632	-0.10149	-0.30781
μ [Debye]			1.77521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01053614	Eh
Dispersion correction	-0.00762628	Eh
Final Single Point Energy	-533.95825822	Eh
CPCM Dielectric	-0.05798762	Eh
Nuclear Repulsion	394.96326487	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF1_orca
O	-0.870964	0.900660	-1.693536
H	-1.616139	0.409569	-1.285497
H	-0.540781	1.452319	-0.962156
H	2.247160	0.211407	-0.534998
O	-1.073981	-0.274154	1.809483
H	-0.466790	-0.990369	1.531646
O	-2.812522	-0.444487	-0.274316
H	-2.245212	-0.407747	0.531165
H	-0.626541	0.544204	1.526147
H	-3.502221	0.207606	-0.116090
O	2.656226	0.833093	0.101543
H	2.841051	0.289053	0.874375
O	1.139534	-0.852151	-1.462300
H	1.389999	-1.228321	-2.311798
H	0.373927	-0.246658	-1.636189
O	0.594766	-2.274067	0.830790
H	0.799106	-1.840622	-0.022116
H	-0.031204	-2.968758	0.603412
O	0.247478	1.958261	0.684307
H	1.163762	1.633540	0.530907
H	0.334735	2.854364	1.022600

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	0.973789
O1	H2	0.981301
H4	O11	0.979292
O5	H6	0.979203
O5	H9	0.974778
O7	H10	0.962261
O7	H8	0.985896
O11	H12	0.963021
O13	H14	0.962228
O13	H15	0.991470
O16	H17	0.978304
O16	H18	0.962359
O19	H20	0.984150
O19	H21	0.961799

Solvation input


CPCM Dielectric	-0.05809131Eh
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	-534.01050549	Eh
Nuclear Repulsion	394.91601879	Eh
Electronic Energy	-928.92652428	Eh
One Electron Energy	-1522.72904936	Eh
Two Electron Energy	593.80252508	Eh
Potential Energy	-1064.67575259	Eh
Kinetic Energy	530.66524710	Eh
Virial Ratio	2.00630390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29947	0.29075	0.59022
y	0.18751	0.02043	0.20794
z	-0.20021	-0.10231	-0.30253
μ [Debye]			1.76672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01050549	Eh
Dispersion correction	-0.0076247	Eh
Final Single Point Energy	-533.95826897	Eh
CPCM Dielectric	-0.05809131	Eh
Nuclear Repulsion	394.91601879	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF1_orca
O	-0.870964	0.900660	-1.693536
H	-1.616139	0.409569	-1.285497
H	-0.540781	1.452319	-0.962156
H	2.247160	0.211407	-0.534998
O	-1.073981	-0.274154	1.809483
H	-0.466790	-0.990369	1.531646
O	-2.812522	-0.444487	-0.274316
H	-2.245212	-0.407747	0.531165
H	-0.626541	0.544204	1.526147
H	-3.502221	0.207606	-0.116090
O	2.656226	0.833093	0.101543
H	2.841051	0.289053	0.874375
O	1.139534	-0.852151	-1.462300
H	1.389999	-1.228321	-2.311798
H	0.373927	-0.246658	-1.636189
O	0.594766	-2.274067	0.830790
H	0.799106	-1.840622	-0.022116
H	-0.031204	-2.968758	0.603412
O	0.247478	1.958261	0.684307
H	1.163762	1.633540	0.530907
H	0.334735	2.854364	1.022600

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	0.973789
O1	H2	0.981301
H4	O11	0.979292
O5	H6	0.979203
O5	H9	0.974778
O7	H10	0.962261
O7	H8	0.985896
O11	H12	0.963021
O13	H14	0.962228
O13	H15	0.991470
O16	H17	0.978304
O16	H18	0.962359
O19	H20	0.984150
O19	H21	0.961799

Solvation input


CPCM Dielectric	-0.05809201Eh
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	-534.01049490	Eh
Nuclear Repulsion	394.91601879	Eh
Electronic Energy	-928.92651369	Eh
One Electron Energy	-1522.72837643	Eh
Two Electron Energy	593.80186273	Eh
Potential Energy	-1064.67502690	Eh
Kinetic Energy	530.66453200	Eh
Virial Ratio	2.00630523

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29947	0.29070	0.59017
y	0.18751	0.02034	0.20785
z	-0.20021	-0.10235	-0.30256
μ [Debye]			1.76660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0104949	Eh
Dispersion correction	-0.0076247	Eh
Final Single Point Energy	-533.95825838	Eh
CPCM Dielectric	-0.05809201	Eh
Nuclear Repulsion	394.91601879	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495989
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