/15H2O/14H2OH3O/water CONF157

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF157_orca
O	-2.406703	-1.590362	2.545743
H	2.458848	4.249948	0.046332
H	-4.471291	-3.275827	0.904918
O	-4.622965	-0.796080	-1.045196
H	-4.609600	-1.169164	-1.932955
O	1.957748	-0.483177	1.708622
H	1.256679	-1.173498	1.742830
H	-3.809750	-0.249345	-0.999845
H	2.389750	-0.507231	2.568905
O	2.824856	3.533953	0.575844
H	2.050394	3.081345	0.951624
O	-3.709909	-2.786587	0.570260
H	-4.085787	-2.091340	-0.016637
O	0.665461	1.902058	1.396068
H	-0.228500	1.754315	1.746508
H	-1.199644	-2.517286	-1.292594
O	1.619884	1.244515	-2.615782
H	1.575248	0.203430	-2.521757
H	0.838885	1.659764	-2.040993
O	3.743166	1.831293	-1.274230
H	4.430271	2.279801	-1.778521
H	3.447696	2.469406	-0.575350
O	-0.670443	-1.787438	-0.949367
H	-0.430180	-2.048052	-0.030412
H	2.478422	1.519079	-2.149667
O	-2.212005	0.502961	-0.763547
H	-2.218857	0.717501	0.195980
H	-1.679393	-0.317948	-0.830100
O	-0.010820	-2.307445	1.622657
H	0.191350	-3.221436	1.847718
H	-0.860258	-2.087778	2.078266
O	-0.156914	2.248107	-1.201195
H	0.206541	2.176626	-0.288791
H	-0.945098	1.658767	-1.179033
O	3.613786	-0.984906	-0.454038
H	3.832909	-0.076807	-0.713649
H	3.069590	-0.866947	0.350034
O	1.636493	-1.239022	-2.308202
H	2.355404	-1.274988	-1.632273
H	0.811819	-1.487100	-1.832963
O	-2.055634	1.046979	1.938041
H	-2.210778	0.133402	2.261707
H	-2.725335	-1.917402	3.392743
H	-2.805212	1.562981	2.252021
H	-2.960391	-2.032422	1.847677
H	1.125204	1.039894	1.494988

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.962232
O1	H45	0.994627
H2	O10	0.962805
H3	O12	0.964912
O4	H5	0.963061
O4	H8	0.980966
O6	H9	0.962960
O6	H7	0.984485
O10	H11	0.972551
O12	H13	0.984429
O14	H46	0.982077
O14	H15	0.971495
H16	O23	0.964643
O17	H19	1.054881
O17	H25	1.014759
O17	H18	1.046275
O20	H22	0.991425
O20	H21	0.963111
O23	H24	0.984949
O26	H27	0.983243
O26	H28	0.980814
O29	H30	0.962759
O29	H31	0.988624
O32	H34	0.984402
O32	H33	0.984728
O35	H37	0.978057
O35	H36	0.969565
O38	H39	0.987424
O38	H40	0.983607
O41	H42	0.981556
O41	H44	0.962657

Solvation input


CPCM Dielectric	-0.16812915Eh
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	-1144.80154283	Eh
Nuclear Repulsion	1464.28582416	Eh
Electronic Energy	-2609.08736700	Eh
One Electron Energy	-4478.92744816	Eh
Two Electron Energy	1869.84008117	Eh
Potential Energy	-2282.22368451	Eh
Kinetic Energy	1137.42214167	Eh
Virial Ratio	2.00648783

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62667	0.48672	-2.13995
y	-2.07345	0.22172	-1.85173
z	3.64240	-0.24857	3.39382
μ [Debye]			11.23186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80154283	Eh
Dispersion correction	-0.02074369	Eh
Final Single Point Energy	-1144.67578418	Eh
CPCM Dielectric	-0.16812915	Eh
Nuclear Repulsion	1464.28582416	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF157_orca
O	-2.402833	-1.588171	2.545651
H	2.455689	4.249943	0.052655
H	-4.474683	-3.265904	0.907933
O	-4.622738	-0.796328	-1.042795
H	-4.612270	-1.169118	-1.930094
O	1.957562	-0.484075	1.709408
H	1.257171	-1.175344	1.743460
H	-3.810510	-0.248234	-0.999942
H	2.388726	-0.508451	2.569980
O	2.823173	3.532695	0.579282
H	2.046766	3.078660	0.949678
O	-3.710178	-2.786181	0.573777
H	-4.080791	-2.090372	-0.016367
O	0.663349	1.899309	1.394003
H	-0.230237	1.751734	1.745824
H	-1.202196	-2.518225	-1.290749
O	1.622402	1.246277	-2.616728
H	1.584123	0.203586	-2.534901
H	0.839829	1.647315	-2.034970
O	3.743947	1.832686	-1.272892
H	4.429958	2.284082	-1.776191
H	3.446151	2.470018	-0.573997
O	-0.672561	-1.788712	-0.951041
H	-0.431712	-2.046402	-0.031295
H	2.480273	1.520827	-2.149107
O	-2.212300	0.499515	-0.766230
H	-2.218610	0.715559	0.192669
H	-1.679814	-0.322420	-0.829978
O	-0.010270	-2.308196	1.620190
H	0.190165	-3.222918	1.844457
H	-0.858241	-2.087418	2.077707
O	-0.156255	2.247433	-1.203420
H	0.203239	2.176612	-0.289062
H	-0.946053	1.660227	-1.180845
O	3.611331	-0.984266	-0.453028
H	3.833511	-0.077358	-0.714560
H	3.068571	-0.863752	0.351455
O	1.636283	-1.238325	-2.308253
H	2.354890	-1.274966	-1.631697
H	0.811945	-1.483691	-1.832141
O	-2.055380	1.048586	1.936312
H	-2.208139	0.135082	2.260697
H	-2.721839	-1.913932	3.393538
H	-2.804959	1.563398	2.251750
H	-2.955289	-2.031665	1.847576
H	1.123710	1.037477	1.494674

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.962703
O1	H45	0.994587
H2	O10	0.962718
H3	O12	0.962425
O4	H5	0.962487
O4	H8	0.980794
O6	H9	0.962850
O6	H7	0.984662
O10	H11	0.972702
O12	H13	0.984771
O14	H46	0.982253
O14	H15	0.971624
H16	O23	0.963382
O17	H19	1.054369
O17	H25	1.014884
O17	H18	1.046597
O20	H22	0.991629
O20	H21	0.963161
O23	H24	0.985061
O26	H27	0.982956
O26	H28	0.981419
O29	H30	0.962905
O29	H31	0.988494
O32	H34	0.984429
O32	H33	0.985039
O35	H37	0.977908
O35	H36	0.969662
O38	H39	0.987657
O38	H40	0.983067
O41	H42	0.981351
O41	H44	0.962497

Solvation input


CPCM Dielectric	-0.16812476Eh
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	-1144.80159607	Eh
Nuclear Repulsion	1464.48577517	Eh
Electronic Energy	-2609.28737124	Eh
One Electron Energy	-4479.31058767	Eh
Two Electron Energy	1870.02321643	Eh
Potential Energy	-2282.23214503	Eh
Kinetic Energy	1137.43054895	Eh
Virial Ratio	2.00648044

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62551	0.49113	-2.13438
y	-2.06678	0.22172	-1.84506
z	3.64607	-0.24947	3.39660
μ [Debye]			11.22332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80159607	Eh
Dispersion correction	-0.02075176	Eh
Final Single Point Energy	-1144.67580191	Eh
CPCM Dielectric	-0.16812476	Eh
Nuclear Repulsion	1464.48577517	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF157_orca
O	-2.402833	-1.588171	2.545651
H	2.455689	4.249943	0.052655
H	-4.474683	-3.265904	0.907933
O	-4.622738	-0.796328	-1.042795
H	-4.612270	-1.169118	-1.930094
O	1.957562	-0.484075	1.709408
H	1.257171	-1.175344	1.743460
H	-3.810510	-0.248234	-0.999942
H	2.388726	-0.508451	2.569980
O	2.823173	3.532695	0.579282
H	2.046766	3.078660	0.949678
O	-3.710178	-2.786181	0.573777
H	-4.080791	-2.090372	-0.016367
O	0.663349	1.899309	1.394003
H	-0.230237	1.751734	1.745824
H	-1.202196	-2.518225	-1.290749
O	1.622402	1.246277	-2.616728
H	1.584123	0.203586	-2.534901
H	0.839829	1.647315	-2.034970
O	3.743947	1.832686	-1.272892
H	4.429958	2.284082	-1.776191
H	3.446151	2.470018	-0.573997
O	-0.672561	-1.788712	-0.951041
H	-0.431712	-2.046402	-0.031295
H	2.480273	1.520827	-2.149107
O	-2.212300	0.499515	-0.766230
H	-2.218610	0.715559	0.192669
H	-1.679814	-0.322420	-0.829978
O	-0.010270	-2.308196	1.620190
H	0.190165	-3.222918	1.844457
H	-0.858241	-2.087418	2.077707
O	-0.156255	2.247433	-1.203420
H	0.203239	2.176612	-0.289062
H	-0.946053	1.660227	-1.180845
O	3.611331	-0.984266	-0.453028
H	3.833511	-0.077358	-0.714560
H	3.068571	-0.863752	0.351455
O	1.636283	-1.238325	-2.308253
H	2.354890	-1.274966	-1.631697
H	0.811945	-1.483691	-1.832141
O	-2.055380	1.048586	1.936312
H	-2.208139	0.135082	2.260697
H	-2.721839	-1.913932	3.393538
H	-2.804959	1.563398	2.251750
H	-2.955289	-2.031665	1.847576
H	1.123710	1.037477	1.494674

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.962703
O1	H45	0.994587
H2	O10	0.962718
H3	O12	0.962425
O4	H5	0.962487
O4	H8	0.980794
O6	H9	0.962850
O6	H7	0.984662
O10	H11	0.972702
O12	H13	0.984771
O14	H46	0.982253
O14	H15	0.971624
H16	O23	0.963382
O17	H19	1.054369
O17	H25	1.014884
O17	H18	1.046597
O20	H22	0.991629
O20	H21	0.963161
O23	H24	0.985061
O26	H27	0.982956
O26	H28	0.981419
O29	H30	0.962905
O29	H31	0.988494
O32	H34	0.984429
O32	H33	0.985039
O35	H37	0.977908
O35	H36	0.969662
O38	H39	0.987657
O38	H40	0.983067
O41	H42	0.981351
O41	H44	0.962497

Solvation input


CPCM Dielectric	-0.16812524Eh
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	-1144.80157302	Eh
Nuclear Repulsion	1464.48577517	Eh
Electronic Energy	-2609.28734819	Eh
One Electron Energy	-4479.30935554	Eh
Two Electron Energy	1870.02200735	Eh
Potential Energy	-2282.23069870	Eh
Kinetic Energy	1137.42912567	Eh
Virial Ratio	2.00648168

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62551	0.49101	-2.13449
y	-2.06678	0.22145	-1.84533
z	3.64607	-0.24966	3.39641
μ [Debye]			11.22338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80157302	Eh
Dispersion correction	-0.02075176	Eh
Final Single Point Energy	-1144.67577887	Eh
CPCM Dielectric	-0.16812524	Eh
Nuclear Repulsion	1464.48577517	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF157_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497009
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
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