/15H2O/14H2O/water CONF354

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF354_orca
O	0.468720	-1.167013	3.359229
H	1.097427	2.133200	-0.299480
H	2.318466	-0.659929	-1.973484
O	-1.392043	2.105901	-2.598735
H	-1.755389	2.338301	-3.458886
O	-3.433988	1.507826	0.579566
H	-2.996077	2.332785	0.284821
H	-1.820765	1.257570	-2.340420
H	-3.353711	0.921613	-0.190178
O	0.963496	2.064470	0.686478
H	1.191405	2.927423	1.046606
O	2.572186	-0.068061	-2.716831
H	3.504688	0.116327	-2.570931
O	2.113557	-4.103655	0.298769
H	1.300028	-4.008384	0.833450
H	2.828450	-3.976121	0.932455
O	-0.160683	-3.455011	1.743711
H	-0.857329	-4.080702	1.965979
H	-0.555826	-2.840934	1.086890
O	1.760647	-1.514404	-0.601723
H	2.044650	-1.015713	0.205617
H	1.966070	-2.453015	-0.401918
O	-0.912641	-1.493911	-0.037661
H	-0.973321	-0.778587	0.639997
H	0.021850	-1.457030	-0.348352
O	-2.589386	-0.125230	-1.671813
H	-3.060337	-0.708291	-2.275113
H	-1.968026	-0.697855	-1.165347
O	1.296672	2.225969	-1.927671
H	0.382506	2.159844	-2.262746
H	1.747129	1.407014	-2.230396
O	-1.147494	0.563954	1.742330
H	-0.476066	1.165660	1.367604
H	-2.014515	0.904886	1.424107
O	2.416686	-0.123217	1.604945
H	1.803354	-0.513537	2.259406
H	1.981928	0.709677	1.335992
O	-1.913325	3.642531	-0.353027
H	-1.761450	3.199908	-1.212049
H	0.272372	-2.015570	2.926846
H	-1.119079	3.433069	0.150627
H	-0.194782	-0.564128	2.987759

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	H40	0.972397
O1	H42	0.970410
H2	O10	0.997384
H3	O12	0.983487
O4	H5	0.962232
O4	H8	0.984985
O6	H9	0.970874
O6	H7	0.979387
O10	H11	0.962457
O12	H13	0.961689
O14	H15	0.978156
O14	H16	0.963792
O17	H19	0.982162
O17	H18	0.962397
O20	H21	0.990529
O20	H22	0.981382
O23	H25	0.985476
O23	H24	0.987214
O26	H28	0.985137
O26	H27	0.962146
O29	H30	0.975883
O29	H31	0.982467
O32	H34	0.984493
O32	H33	0.976363
O35	H37	0.977273
O35	H36	0.978185
O38	H39	0.978213
O38	H41	0.963519

Solvation input


CPCM Dielectric	-0.10046770Eh
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	-1068.05342735	Eh
Nuclear Repulsion	1288.68974934	Eh
Electronic Energy	-2356.74317669	Eh
One Electron Energy	-4041.65039229	Eh
Two Electron Energy	1684.90721559	Eh
Potential Energy	-2129.31487323	Eh
Kinetic Energy	1061.26144588	Eh
Virial Ratio	2.00639991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44212	-0.25014	-0.69226
y	-0.73482	-0.24033	-0.97515
z	-1.24544	-0.36522	-1.61066
μ [Debye]			5.09905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05342735	Eh
Dispersion correction	-0.01897713	Eh
Final Single Point Energy	-1067.9357456	Eh
CPCM Dielectric	-0.1004677	Eh
Nuclear Repulsion	1288.68974934	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF354_orca
O	0.469316	-1.166765	3.360646
H	1.095829	2.135438	-0.299278
H	2.320148	-0.659310	-1.975682
O	-1.391597	2.104655	-2.599323
H	-1.753827	2.336788	-3.459968
O	-3.436023	1.508321	0.579834
H	-2.998194	2.332826	0.283756
H	-1.821482	1.256948	-2.340786
H	-3.355084	0.920999	-0.188941
O	0.965906	2.062795	0.686748
H	1.187182	2.926799	1.048335
O	2.575831	-0.066026	-2.717241
H	3.507745	0.119290	-2.567847
O	2.108967	-4.105124	0.295348
H	1.301290	-4.007884	0.838318
H	2.829363	-3.984425	0.922408
O	-0.161953	-3.455989	1.745280
H	-0.858849	-4.081145	1.968370
H	-0.557399	-2.841759	1.089018
O	1.761407	-1.514006	-0.602331
H	2.046452	-1.017262	0.205669
H	1.965952	-2.453162	-0.403702
O	-0.912594	-1.493900	-0.036790
H	-0.975465	-0.779025	0.640912
H	0.021889	-1.454311	-0.346837
O	-2.590315	-0.125074	-1.671547
H	-3.060502	-0.708432	-2.275167
H	-1.968811	-0.697150	-1.164854
O	1.296719	2.226981	-1.928065
H	0.382728	2.157353	-2.262735
H	1.749904	1.409385	-2.230165
O	-1.147604	0.565531	1.743175
H	-0.475429	1.165351	1.366620
H	-2.014131	0.907559	1.425406
O	2.419038	-0.124676	1.605890
H	1.803906	-0.511822	2.260558
H	1.986834	0.709159	1.335468
O	-1.916841	3.642843	-0.356503
H	-1.761195	3.197587	-1.213490
H	0.273161	-2.015730	2.929041
H	-1.122772	3.438168	0.149570
H	-0.193414	-0.564165	2.987304

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	H40	0.972369
O1	H42	0.970424
H2	O10	0.997198
H3	O12	0.983499
O4	H5	0.962188
O4	H8	0.985013
O6	H9	0.970831
O6	H7	0.979370
O10	H11	0.962399
O12	H13	0.961834
O14	H15	0.978067
O14	H16	0.962675
O17	H19	0.982006
O17	H18	0.962420
O20	H21	0.990388
O20	H22	0.981482
O23	H25	0.985370
O23	H24	0.987056
O26	H28	0.985026
O26	H27	0.962154
O29	H30	0.975824
O29	H31	0.982397
O32	H34	0.984291
O32	H33	0.976420
O35	H37	0.977348
O35	H36	0.978192
O38	H39	0.978215
O38	H41	0.963612

Solvation input


CPCM Dielectric	-0.10058253Eh
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	-1068.05331807	Eh
Nuclear Repulsion	1288.33365224	Eh
Electronic Energy	-2356.38697032	Eh
One Electron Energy	-4040.94154918	Eh
Two Electron Energy	1684.55457887	Eh
Potential Energy	-2129.31634278	Eh
Kinetic Energy	1061.26302471	Eh
Virial Ratio	2.00639831

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43673	-0.25078	-0.68751
y	-0.73336	-0.24064	-0.97400
z	-1.23934	-0.36645	-1.60579
μ [Debye]			5.08353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05331807	Eh
Dispersion correction	-0.01896437	Eh
Final Single Point Energy	-1067.93575414	Eh
CPCM Dielectric	-0.10058253	Eh
Nuclear Repulsion	1288.33365224	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF354_orca
O	0.469316	-1.166765	3.360646
H	1.095829	2.135438	-0.299278
H	2.320148	-0.659310	-1.975682
O	-1.391597	2.104655	-2.599323
H	-1.753827	2.336788	-3.459968
O	-3.436023	1.508321	0.579834
H	-2.998194	2.332826	0.283756
H	-1.821482	1.256948	-2.340786
H	-3.355084	0.920999	-0.188941
O	0.965906	2.062795	0.686748
H	1.187182	2.926799	1.048335
O	2.575831	-0.066026	-2.717241
H	3.507745	0.119290	-2.567847
O	2.108967	-4.105124	0.295348
H	1.301290	-4.007884	0.838318
H	2.829363	-3.984425	0.922408
O	-0.161953	-3.455989	1.745280
H	-0.858849	-4.081145	1.968370
H	-0.557399	-2.841759	1.089018
O	1.761407	-1.514006	-0.602331
H	2.046452	-1.017262	0.205669
H	1.965952	-2.453162	-0.403702
O	-0.912594	-1.493900	-0.036790
H	-0.975465	-0.779025	0.640912
H	0.021889	-1.454311	-0.346837
O	-2.590315	-0.125074	-1.671547
H	-3.060502	-0.708432	-2.275167
H	-1.968811	-0.697150	-1.164854
O	1.296719	2.226981	-1.928065
H	0.382728	2.157353	-2.262735
H	1.749904	1.409385	-2.230165
O	-1.147604	0.565531	1.743175
H	-0.475429	1.165351	1.366620
H	-2.014131	0.907559	1.425406
O	2.419038	-0.124676	1.605890
H	1.803906	-0.511822	2.260558
H	1.986834	0.709159	1.335468
O	-1.916841	3.642843	-0.356503
H	-1.761195	3.197587	-1.213490
H	0.273161	-2.015730	2.929041
H	-1.122772	3.438168	0.149570
H	-0.193414	-0.564165	2.987304

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	H40	0.972369
O1	H42	0.970424
H2	O10	0.997198
H3	O12	0.983499
O4	H5	0.962188
O4	H8	0.985013
O6	H9	0.970831
O6	H7	0.979370
O10	H11	0.962399
O12	H13	0.961834
O14	H15	0.978067
O14	H16	0.962675
O17	H19	0.982006
O17	H18	0.962420
O20	H21	0.990388
O20	H22	0.981482
O23	H25	0.985370
O23	H24	0.987056
O26	H28	0.985026
O26	H27	0.962154
O29	H30	0.975824
O29	H31	0.982397
O32	H34	0.984291
O32	H33	0.976420
O35	H37	0.977348
O35	H36	0.978192
O38	H39	0.978215
O38	H41	0.963612

Solvation input


CPCM Dielectric	-0.10058290Eh
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	-1068.05331916	Eh
Nuclear Repulsion	1288.33365224	Eh
Electronic Energy	-2356.38697140	Eh
One Electron Energy	-4040.94166785	Eh
Two Electron Energy	1684.55469645	Eh
Potential Energy	-2129.31628103	Eh
Kinetic Energy	1061.26296188	Eh
Virial Ratio	2.00639837

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43673	-0.25053	-0.68725
y	-0.73336	-0.24068	-0.97404
z	-1.23934	-0.36643	-1.60576
μ [Debye]			5.08330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05331916	Eh
Dispersion correction	-0.01896437	Eh
Final Single Point Energy	-1067.93575523	Eh
CPCM Dielectric	-0.1005829	Eh
Nuclear Repulsion	1288.33365224	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF354_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496951
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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