Temephos_CONF71_octanol

Title:	Temephos_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392315
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_CONF71_octanol
S	0.042332	-3.012262	0.586107
S	-5.515108	0.983022	2.387612
S	6.520909	-0.997007	-0.741629
P	-5.728365	1.032758	0.485041
P	5.794419	0.771743	-0.647789
O	-5.067962	-0.183019	-0.346531
O	4.203801	0.906275	-0.914518
O	-5.124364	2.278099	-0.299005
O	-7.213584	0.987761	-0.084314
O	5.916792	1.551852	0.733136
O	6.351996	1.851186	-1.676180
C	-1.450845	-2.101435	0.313059
C	1.281656	-1.831593	0.139416
C	-3.861520	-0.780656	-0.076826
C	3.270639	-0.026807	-0.536248
C	-1.528955	-0.721246	0.463744
C	2.194687	-1.406282	1.095244
C	-2.597331	-2.815684	-0.022958
C	1.378439	-1.353726	-1.164934
C	-2.726101	-0.055839	0.254156
C	3.196960	-0.506423	0.761490
C	-3.803898	-2.159088	-0.201591
C	2.366757	-0.446579	-1.502272
C	-5.327382	3.614442	0.175355
C	-8.214811	0.159253	0.516070
C	7.142499	1.537646	1.476021
C	6.598950	1.512267	-3.045108
H	-0.655299	-0.143473	0.735125
H	2.125047	-1.765911	2.113450
H	-2.558346	-3.890030	-0.153604
H	0.681621	-1.685871	-1.923622
H	-2.747451	1.022076	0.344248
H	3.884995	-0.172628	1.526872
H	-4.692624	-2.719065	-0.463342
H	2.440147	-0.069991	-2.514468
H	-4.827993	4.272089	-0.531415
H	-4.889304	3.749818	1.164232
H	-6.387598	3.866741	0.208858
H	-8.417277	0.472140	1.540181
H	-9.115146	0.280630	-0.080922
H	-7.921324	-0.891040	0.508078
H	7.441228	0.518155	1.720036
H	7.943312	2.029602	0.923797
H	6.953617	2.085622	2.395470
H	5.693352	1.157055	-3.538081
H	6.934370	2.423886	-3.533037
H	7.377461	0.753665	-3.125080

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	1.769021
S1	C12	1.770237
S2	P4	1.915131
S3	P5	1.914437
P4	O9	1.591246
P4	O8	1.590729
P4	O6	1.614236
P5	O7	1.618428
P5	O10	1.590754
P5	O11	1.591753
O6	C14	1.373103
O7	C15	1.372779
O8	C24	1.432497
O9	C25	1.431552
O10	C26	1.433331
O11	C27	1.431718
C12	C18	1.391937
C12	C16	1.390586
C13	C17	1.388568
C13	C19	1.392499
C14	C22	1.385266
C14	C20	1.387114
C15	C21	1.385491
C15	C23	1.387953
C16	H28	1.082009
C16	C20	1.385587
C17	C21	1.387692
C17	H29	1.082093
C18	C22	1.385219
C18	H30	1.082962
C19	C23	1.383288
C19	H31	1.082351
C20	H32	1.081884
C21	H33	1.081952
C22	H34	1.082553
C23	H35	1.082472
C24	H38	1.090337
C24	H36	1.086928
C24	H37	1.090008
C25	H39	1.089814
C25	H40	1.087076
C25	H41	1.090557
C26	H42	1.090020
C26	H44	1.086895
C26	H43	1.090080
C27	H46	1.087028
C27	H47	1.089932
C27	H45	1.090553

Solvation input


CPCM Dielectric	-0.03170147Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73631137	Eh
Nuclear Repulsion	3249.16556843	Eh
Electronic Energy	-6199.90187981	Eh
One Electron Energy	-10529.96287261	Eh
Two Electron Energy	4330.06099280	Eh
Potential Energy	-5893.30985080	Eh
Kinetic Energy	2942.57353943	Eh
Virial Ratio	2.00277402
Dispersion correction	-0.022960133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61236	0.47752	-0.13484
y	9.18499	-7.48699	1.69800
z	-2.69828	1.78624	-0.91205
μ [Debye]			4.91114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73631137	Eh
Final Single Point Energy	-2950.7592715
CPCM Dielectric	-0.03170147	Eh
Nuclear Repulsion	3249.16556843	Eh
Dispersion correction	-0.022960133	Eh

Report data

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