/7H2O/7H2O-solo/water CONF27

Title:	/7H2O/7H2O-solo/water CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496073
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF27_orca
O	-0.796415	0.941335	-1.652036
H	-0.414662	1.413058	-0.872952
H	-1.266893	1.602952	-2.168468
H	3.007120	-0.507197	0.323470
O	0.272756	-2.217283	1.103373
H	0.075852	-1.900121	1.986867
O	-2.019968	-1.009471	0.084890
H	-1.693575	-0.390762	-0.590376
H	0.952009	-1.590334	0.776474
H	-1.230635	-1.518897	0.359461
O	2.068372	-0.362605	0.161879
H	1.955260	-0.371480	-0.816753
O	1.503881	-0.276705	-2.487173
H	2.079085	0.409696	-2.841533
H	0.644285	0.166938	-2.318367
O	-1.547925	0.722292	2.224036
H	-2.305091	1.300671	2.353507
H	-1.817489	0.104808	1.508412
O	0.348883	1.928347	0.598623
H	1.051564	1.260061	0.569990
H	-0.302005	1.570537	1.237821

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	H2	0.987537
O1	H3	0.962179
H4	O11	0.963466
O5	H6	0.959127
O5	H9	0.980466
O7	H10	0.978750
O7	H8	0.972274
O11	H12	0.985187
O13	H14	0.963108
O13	H15	0.981947
O16	H18	0.982888
O16	H17	0.961554
O19	H20	0.970148
O19	H21	0.979927

Solvation input


CPCM Dielectric	-0.06241475Eh
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	-534.00916897	Eh
Nuclear Repulsion	391.71088310	Eh
Electronic Energy	-925.72005208	Eh
One Electron Energy	-1516.34472133	Eh
Two Electron Energy	590.62466926	Eh
Potential Energy	-1064.66193839	Eh
Kinetic Energy	530.65276942	Eh
Virial Ratio	2.00632504

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.89533	0.22732	1.12265
y	1.74639	0.07305	1.81943
z	-0.46582	-0.18866	-0.65448
μ [Debye]			5.68308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00916897	Eh
Dispersion correction	-0.00751385	Eh
Final Single Point Energy	-533.95795767	Eh
CPCM Dielectric	-0.06241475	Eh
Nuclear Repulsion	391.7108831	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF27_orca
O	-0.800618	0.936205	-1.651119
H	-0.417922	1.407045	-0.872215
H	-1.266877	1.601690	-2.166361
H	3.002962	-0.505032	0.325976
O	0.270384	-2.214655	1.100225
H	0.091274	-1.916894	1.997897
O	-2.019236	-1.001293	0.093473
H	-1.701094	-0.384439	-0.586572
H	0.955467	-1.591855	0.778133
H	-1.226333	-1.516591	0.346485
O	2.065213	-0.360612	0.165286
H	1.952809	-0.371513	-0.814024
O	1.501909	-0.274500	-2.483685
H	2.077717	0.407411	-2.843074
H	0.647492	0.179054	-2.320602
O	-1.548966	0.720588	2.221374
H	-2.300852	1.308743	2.339707
H	-1.820434	0.106041	1.507432
O	0.348803	1.922994	0.594021
H	1.055119	1.256581	0.574668
H	-0.302409	1.566869	1.234076

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	H2	0.987339
O1	H3	0.962155
H4	O11	0.962316
O5	H6	0.962578
O5	H9	0.980287
O7	H10	0.978898
O7	H8	0.971692
O11	H12	0.985800
O13	H14	0.962142
O13	H15	0.980987
O16	H18	0.980345
O16	H17	0.961905
O19	H20	0.971269
O19	H21	0.980088

Solvation input


CPCM Dielectric	-0.06221111Eh
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	-534.00947784	Eh
Nuclear Repulsion	392.13599580	Eh
Electronic Energy	-926.14547364	Eh
One Electron Energy	-1517.23376443	Eh
Two Electron Energy	591.08829079	Eh
Potential Energy	-1064.67018004	Eh
Kinetic Energy	530.66070220	Eh
Virial Ratio	2.00631058

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92553	0.23099	1.15652
y	1.73935	0.06666	1.80601
z	-0.48079	-0.19289	-0.67369
μ [Debye]			5.71372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00947784	Eh
Dispersion correction	-0.00752237	Eh
Final Single Point Energy	-533.95808288	Eh
CPCM Dielectric	-0.06221111	Eh
Nuclear Repulsion	392.1359958	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF27_orca
O	-0.803805	0.933358	-1.650233
H	-0.417071	1.402055	-0.871686
H	-1.266622	1.603580	-2.162558
H	3.000242	-0.501946	0.329078
O	0.272004	-2.216974	1.094299
H	0.103667	-1.937163	2.001540
O	-2.021250	-0.993386	0.099670
H	-1.700726	-0.380022	-0.582259
H	0.957440	-1.592193	0.777126
H	-1.228129	-1.508029	0.353862
O	2.062668	-0.358676	0.169062
H	1.951283	-0.367595	-0.810855
O	1.502922	-0.272524	-2.480193
H	2.072398	0.412469	-2.843093
H	0.647202	0.179120	-2.320391
O	-1.551685	0.721596	2.218200
H	-2.300141	1.317951	2.319527
H	-1.819585	0.104199	1.505849
O	0.348980	1.918224	0.591134
H	1.055927	1.251444	0.571872
H	-0.301317	1.560364	1.231337

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	H2	0.987611
O1	H3	0.962223
H4	O11	0.961861
O5	H6	0.964219
O5	H9	0.980190
O7	H10	0.979036
O7	H8	0.971585
O11	H12	0.986267
O13	H14	0.961881
O13	H15	0.980702
O16	H18	0.979997
O16	H17	0.962337
O19	H20	0.971978
O19	H21	0.980209

Solvation input


CPCM Dielectric	-0.06235262Eh
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	-534.00971598	Eh
Nuclear Repulsion	392.42520687	Eh
Electronic Energy	-926.43492285	Eh
One Electron Energy	-1517.81007937	Eh
Two Electron Energy	591.37515653	Eh
Potential Energy	-1064.67317661	Eh
Kinetic Energy	530.66346063	Eh
Virial Ratio	2.00630580

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.94464	0.23549	1.18014
y	1.73214	0.06046	1.79260
z	-0.48654	-0.19826	-0.68481
μ [Debye]			5.72616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00971598	Eh
Dispersion correction	-0.0075338	Eh
Final Single Point Energy	-533.95814107	Eh
CPCM Dielectric	-0.06235262	Eh
Nuclear Repulsion	392.42520687	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF27_orca
O	-0.808513	0.929663	-1.648113
H	-0.417430	1.395631	-0.869327
H	-1.267925	1.605249	-2.156730
H	2.997048	-0.495429	0.334142
O	0.276424	-2.224503	1.085951
H	0.117760	-1.964310	2.000663
O	-2.020638	-0.985832	0.111794
H	-1.703198	-0.374282	-0.574021
H	0.959455	-1.594497	0.773484
H	-1.225775	-1.501725	0.359477
O	2.059013	-0.355739	0.173359
H	1.949650	-0.363710	-0.807182
O	1.504928	-0.269386	-2.475647
H	2.066585	0.421051	-2.841144
H	0.646036	0.177026	-2.318090
O	-1.556588	0.727551	2.214325
H	-2.299376	1.335130	2.293306
H	-1.819959	0.107287	1.501354
O	0.350939	1.910830	0.587112
H	1.056451	1.241633	0.569587
H	-0.300496	1.554236	1.227328

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	H2	0.988220
O1	H3	0.962376
H4	O11	0.961912
O5	H6	0.964144
O5	H9	0.980344
O7	H10	0.979438
O7	H8	0.972164
O11	H12	0.986653
O13	H14	0.962159
O13	H15	0.980716
O16	H18	0.981030
O16	H17	0.962873
O19	H20	0.972563
O19	H21	0.980512

Solvation input


CPCM Dielectric	-0.06250734Eh
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	-534.01000528	Eh
Nuclear Repulsion	392.75275354	Eh
Electronic Energy	-926.76275882	Eh
One Electron Energy	-1518.45929375	Eh
Two Electron Energy	591.69653493	Eh
Potential Energy	-1064.67288694	Eh
Kinetic Energy	530.66288166	Eh
Virial Ratio	2.00630744

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95530	0.24130	1.19660
y	1.72975	0.05078	1.78052
z	-0.50334	-0.20490	-0.70824
μ [Debye]			5.74228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01000528	Eh
Dispersion correction	-0.00754765	Eh
Final Single Point Energy	-533.95819248	Eh
CPCM Dielectric	-0.06250734	Eh
Nuclear Repulsion	392.75275354	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF27_orca
O	-0.813113	0.926580	-1.644759
H	-0.416601	1.391232	-0.867100
H	-1.271496	1.605045	-2.150532
H	2.994613	-0.487329	0.339691
O	0.281065	-2.234806	1.075237
H	0.128314	-1.990385	1.994049
O	-2.018692	-0.979602	0.124349
H	-1.702305	-0.372444	-0.566534
H	0.961883	-1.599533	0.768047
H	-1.225448	-1.500012	0.368276
O	2.055835	-0.353711	0.176156
H	1.949642	-0.360024	-0.804943
O	1.506356	-0.265788	-2.472132
H	2.063019	0.429698	-2.836468
H	0.644127	0.174618	-2.314802
O	-1.562113	0.740499	2.209141
H	-2.302150	1.353194	2.268977
H	-1.820691	0.110065	1.500761
O	0.354247	1.904726	0.583441
H	1.056569	1.231590	0.566448
H	-0.298680	1.552295	1.224781

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	H2	0.988877
O1	H3	0.962412
H4	O11	0.962238
O5	H6	0.962959
O5	H9	0.980536
O7	H10	0.979573
O7	H8	0.972657
O11	H12	0.986850
O13	H14	0.962453
O13	H15	0.980892
O16	H18	0.982910
O16	H17	0.962616
O19	H20	0.972963
O19	H21	0.980734

Solvation input


CPCM Dielectric	-0.06253940Eh
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	-534.01024729	Eh
Nuclear Repulsion	392.99973268	Eh
Electronic Energy	-927.00997996	Eh
One Electron Energy	-1518.94931018	Eh
Two Electron Energy	591.93933022	Eh
Potential Energy	-1064.67184660	Eh
Kinetic Energy	530.66159931	Eh
Virial Ratio	2.00631033

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.96023	0.24579	1.20602
y	1.71651	0.04177	1.75827
z	-0.50958	-0.20957	-0.71915
μ [Debye]			5.71943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01024729	Eh
Dispersion correction	-0.0075567	Eh
Final Single Point Energy	-533.95823518	Eh
CPCM Dielectric	-0.0625394	Eh
Nuclear Repulsion	392.99973268	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF27_orca
O	-0.818120	0.921817	-1.639145
H	-0.417322	1.386204	-0.862629
H	-1.278192	1.600796	-2.142577
H	2.992319	-0.474871	0.346973
O	0.286316	-2.250659	1.058151
H	0.143157	-2.028736	1.983742
O	-2.015243	-0.976122	0.141009
H	-1.703500	-0.371173	-0.554473
H	0.964624	-1.608470	0.759403
H	-1.222749	-1.500269	0.379018
O	2.052461	-0.351937	0.178952
H	1.950090	-0.357721	-0.802710
O	1.508059	-0.260081	-2.468341
H	2.061272	0.440688	-2.828149
H	0.641983	0.172910	-2.310561
O	-1.570702	0.758940	2.203503
H	-2.304462	1.381059	2.239475
H	-1.822556	0.122263	1.495600
O	0.358689	1.898569	0.579956
H	1.056028	1.219558	0.563421
H	-0.297793	1.553190	1.222123

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	H2	0.989581
O1	H3	0.962353
H4	O11	0.962641
O5	H6	0.962529
O5	H9	0.980693
O7	H10	0.979502
O7	H8	0.973058
O11	H12	0.987002
O13	H14	0.962592
O13	H15	0.981052
O16	H18	0.984842
O16	H17	0.962668
O19	H20	0.973453
O19	H21	0.981139

Solvation input


CPCM Dielectric	-0.06272254Eh
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	-534.01049205	Eh
Nuclear Repulsion	393.19809214	Eh
Electronic Energy	-927.20858420	Eh
One Electron Energy	-1519.34418085	Eh
Two Electron Energy	592.13559665	Eh
Potential Energy	-1064.67019146	Eh
Kinetic Energy	530.65969941	Eh
Virial Ratio	2.00631439

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.96552	0.25187	1.21738
y	1.70998	0.03062	1.74060
z	-0.51566	-0.21323	-0.72889
μ [Debye]			5.70802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01049205	Eh
Dispersion correction	-0.0075631	Eh
Final Single Point Energy	-533.958278	Eh
CPCM Dielectric	-0.06272254	Eh
Nuclear Repulsion	393.19809214	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF27_orca
O	-0.819454	0.919459	-1.636131
H	-0.418157	1.385663	-0.860920
H	-1.283205	1.595485	-2.140006
H	2.991792	-0.468988	0.349900
O	0.287277	-2.260114	1.049249
H	0.148499	-2.045367	1.976562
O	-2.012825	-0.976178	0.148086
H	-1.703595	-0.373957	-0.550720
H	0.964950	-1.616258	0.753344
H	-1.221224	-1.502831	0.383565
O	2.051471	-0.352981	0.179618
H	1.950619	-0.357500	-0.802173
O	1.508216	-0.256924	-2.467508
H	2.063754	0.443785	-2.823323
H	0.642009	0.175235	-2.308985
O	-1.574394	0.772077	2.200522
H	-2.307445	1.393963	2.229093
H	-1.824026	0.126744	1.499211
O	0.360987	1.898931	0.578820
H	1.056078	1.217494	0.562886
H	-0.296971	1.558236	1.221973

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	H2	0.989615
O1	H3	0.962271
H4	O11	0.962630
O5	H6	0.961917
O5	H9	0.980485
O7	H10	0.979513
O7	H8	0.972946
O11	H12	0.986968
O13	H14	0.962403
O13	H15	0.980921
O16	H18	0.985194
O16	H17	0.961729
O19	H20	0.973531
O19	H21	0.981136

Solvation input


CPCM Dielectric	-0.06267476Eh
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	-534.01052425	Eh
Nuclear Repulsion	393.16482867	Eh
Electronic Energy	-927.17535291	Eh
One Electron Energy	-1519.28326072	Eh
Two Electron Energy	592.10790781	Eh
Potential Energy	-1064.67318026	Eh
Kinetic Energy	530.66265601	Eh
Virial Ratio	2.00630884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.96597	0.25218	1.21815
y	1.70065	0.02789	1.72854
z	-0.51182	-0.21183	-0.72366
μ [Debye]			5.68103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01052425	Eh
Dispersion correction	-0.00755848	Eh
Final Single Point Energy	-533.95830042	Eh
CPCM Dielectric	-0.06267476	Eh
Nuclear Repulsion	393.16482867	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF27_orca
O	-0.818675	0.919120	-1.636069
H	-0.418477	1.386777	-0.861537
H	-1.284028	1.592729	-2.141702
H	2.992415	-0.470915	0.348951
O	0.286211	-2.261933	1.048364
H	0.146785	-2.044377	1.974618
O	-2.012370	-0.980083	0.146286
H	-1.702632	-0.377214	-0.551134
H	0.964527	-1.619360	0.752053
H	-1.220813	-1.505705	0.383862
O	2.052488	-0.353759	0.179390
H	1.950496	-0.358124	-0.802116
O	1.508033	-0.256351	-2.467961
H	2.065877	0.442296	-2.823851
H	0.642637	0.177190	-2.309364
O	-1.574967	0.772599	2.202165
H	-2.306952	1.395088	2.234266
H	-1.825308	0.131547	1.498946
O	0.359590	1.902621	0.580471
H	1.056503	1.223483	0.563612
H	-0.296986	1.560347	1.223840

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	H2	0.989324
O1	H3	0.962272
H4	O11	0.962257
O5	H6	0.961622
O5	H9	0.980211
O7	H10	0.979430
O7	H8	0.972514
O11	H12	0.986801
O13	H14	0.962266
O13	H15	0.980827
O16	H18	0.983939
O16	H17	0.961418
O19	H20	0.973242
O19	H21	0.980901

Solvation input


CPCM Dielectric	-0.06270772Eh
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	-534.01042393	Eh
Nuclear Repulsion	392.99763829	Eh
Electronic Energy	-927.00806222	Eh
One Electron Energy	-1518.94851195	Eh
Two Electron Energy	591.94044973	Eh
Potential Energy	-1064.67770925	Eh
Kinetic Energy	530.66728533	Eh
Virial Ratio	2.00629988

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.96839	0.25001	1.21840
y	1.70579	0.03086	1.73665
z	-0.51177	-0.20840	-0.72017
μ [Debye]			5.69448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01042393	Eh
Dispersion correction	-0.00755062	Eh
Final Single Point Energy	-533.9583059	Eh
CPCM Dielectric	-0.06270772	Eh
Nuclear Repulsion	392.99763829	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF27_orca
O	-0.818675	0.919120	-1.636069
H	-0.418477	1.386777	-0.861537
H	-1.284028	1.592729	-2.141702
H	2.992415	-0.470915	0.348951
O	0.286211	-2.261933	1.048364
H	0.146785	-2.044377	1.974618
O	-2.012370	-0.980083	0.146286
H	-1.702632	-0.377214	-0.551134
H	0.964527	-1.619360	0.752053
H	-1.220813	-1.505705	0.383862
O	2.052488	-0.353759	0.179390
H	1.950496	-0.358124	-0.802116
O	1.508033	-0.256351	-2.467961
H	2.065877	0.442296	-2.823851
H	0.642637	0.177190	-2.309364
O	-1.574967	0.772599	2.202165
H	-2.306952	1.395088	2.234266
H	-1.825308	0.131547	1.498946
O	0.359590	1.902621	0.580471
H	1.056503	1.223483	0.563612
H	-0.296986	1.560347	1.223840

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	H2	0.989324
O1	H3	0.962272
H4	O11	0.962257
O5	H6	0.961622
O5	H9	0.980211
O7	H10	0.979430
O7	H8	0.972514
O11	H12	0.986801
O13	H14	0.962266
O13	H15	0.980827
O16	H18	0.983939
O16	H17	0.961418
O19	H20	0.973242
O19	H21	0.980901

Solvation input


CPCM Dielectric	-0.06270809Eh
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	-534.01040833	Eh
Nuclear Repulsion	392.99763829	Eh
Electronic Energy	-927.00804662	Eh
One Electron Energy	-1518.94760196	Eh
Two Electron Energy	591.93955533	Eh
Potential Energy	-1064.67654767	Eh
Kinetic Energy	530.66613933	Eh
Virial Ratio	2.00630202

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.96839	0.24998	1.21837
y	1.70579	0.03094	1.73673
z	-0.51177	-0.20834	-0.72012
μ [Debye]			5.69455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01040833	Eh
Dispersion correction	-0.00755062	Eh
Final Single Point Energy	-533.9582903	Eh
CPCM Dielectric	-0.06270809	Eh
Nuclear Repulsion	392.99763829	Eh

Report data

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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