Temephos_CONF94_water

Title:	Temephos_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391889
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF94_water
S	-0.115919	-3.880688	-0.436818
S	-2.854987	1.938336	1.829665
S	3.597948	1.437531	-2.561238
P	-4.509591	1.317724	1.092039
P	4.561127	1.193415	-0.923283
O	-4.627407	-0.278192	0.849178
O	4.609243	-0.313643	-0.335420
O	-4.932542	1.856368	-0.344911
O	-5.833931	1.589046	1.932126
O	6.113291	1.546173	-0.931817
O	4.053135	1.994644	0.355264
C	-1.444980	-2.772237	-0.054927
C	1.270049	-2.775768	-0.397432
C	-3.552348	-1.082541	0.535821
C	3.487044	-1.123742	-0.356121
C	-1.736386	-1.698671	-0.892347
C	1.437964	-1.857043	0.635229
C	-2.228312	-3.002379	1.068665
C	2.231006	-2.871958	-1.397649
C	-2.784643	-0.845235	-0.596221
C	2.539854	-1.018567	0.651312
C	-3.287293	-2.156271	1.366990
C	3.346238	-2.046676	-1.376839
C	-4.793240	3.244125	-0.679950
C	-5.866598	1.367986	3.348146
C	6.938684	1.197101	-2.051133
C	3.534751	3.326772	0.235379
H	-1.142423	-1.521398	-1.779371
H	0.706686	-1.783781	1.429831
H	-2.007467	-3.830845	1.728409
H	2.108175	-3.577653	-2.208905
H	-3.008296	-0.019244	-1.258564
H	2.665565	-0.304403	1.454413
H	-3.893470	-2.327272	2.246972
H	4.091999	-2.116785	-2.157647
H	-5.435457	3.865172	-0.056128
H	-5.098388	3.342542	-1.717820
H	-3.758154	3.568036	-0.575910
H	-5.673384	0.322396	3.588495
H	-5.139941	1.999712	3.858115
H	-6.867496	1.630926	3.678657
H	6.973435	0.117082	-2.193469
H	6.579561	1.672995	-2.962981
H	7.936933	1.560340	-1.824110
H	2.672010	3.350915	-0.429181
H	3.228949	3.628377	1.233147
H	4.296472	4.014578	-0.130361

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.772937
S1	C12	1.772261
S2	P4	1.914932
S3	P5	1.915777
P4	O9	1.591615
P4	O8	1.591807
P4	O6	1.618583
P5	O11	1.592076
P5	O10	1.591768
P5	O7	1.618370
O6	C14	1.378739
O7	C15	1.384204
O8	C24	1.434408
O9	C25	1.433544
O10	C26	1.433873
O11	C27	1.434454
C12	C16	1.392384
C12	C18	1.388896
C13	C19	1.390369
C13	C17	1.392350
C14	C22	1.383471
C14	C20	1.388238
C15	C21	1.386778
C15	C23	1.383293
C16	H28	1.082141
C16	C20	1.383794
C17	C21	1.384725
C17	H29	1.082371
C18	C22	1.387926
C18	H30	1.081846
C19	C23	1.387539
C19	H31	1.082233
C20	H32	1.082118
C21	H33	1.082037
C22	H34	1.082155
C23	H35	1.082005
C24	H38	1.089562
C24	H36	1.089631
C24	H37	1.086267
C25	H39	1.090118
C25	H41	1.086357
C25	H40	1.089576
C26	H42	1.089912
C26	H43	1.089455
C26	H44	1.086270
C27	H47	1.089524
C27	H46	1.086288
C27	H45	1.089286

Solvation input


CPCM Dielectric	-0.03550357Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72164885	Eh
Nuclear Repulsion	3361.78417725	Eh
Electronic Energy	-6312.50582610	Eh
One Electron Energy	-10755.80804170	Eh
Two Electron Energy	4443.30221560	Eh
Potential Energy	-5893.28274555	Eh
Kinetic Energy	2942.56109670	Eh
Virial Ratio	2.00277328
Dispersion correction	-0.023612878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79546	0.39609	-0.39937
y	10.32340	-9.15666	1.16674
z	1.90811	-1.36407	0.54404
μ [Debye]			3.42602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72164885	Eh
Final Single Point Energy	-2950.74526173
CPCM Dielectric	-0.03550357	Eh
Nuclear Repulsion	3361.78417725	Eh
Dispersion correction	-0.023612878	Eh

Report data

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