Temephos_CONF693_octanol

Title:	Temephos_CONF693_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392323
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_CONF693_octanol
S	-0.025459	-3.591312	-0.457919
S	-3.482706	2.059899	0.960682
S	6.450685	2.177706	0.548427
P	-5.068439	1.040869	0.624432
P	5.168627	1.038405	-0.300549
O	-4.891106	-0.245035	-0.341617
O	4.579577	-0.060394	0.725727
O	-6.278423	1.785223	-0.092853
O	-5.794363	0.363689	1.868680
O	3.904775	1.749052	-0.967758
O	5.659890	0.099899	-1.488811
C	-1.451860	-2.545932	-0.398726
C	1.302564	-2.469552	-0.123117
C	-3.739932	-0.999863	-0.338543
C	3.493008	-0.857443	0.411626
C	-1.630095	-1.527900	-1.332203
C	1.142362	-1.288698	0.594760
C	-2.430322	-2.786500	0.557376
C	2.572115	-2.840004	-0.558250
C	-2.766999	-0.740866	-1.292747
C	2.235694	-0.476814	0.849271
C	-3.584364	-2.016574	0.586521
C	3.671147	-2.041302	-0.284476
C	-6.039576	2.728254	-1.143160
C	-5.932519	1.070172	3.107457
C	3.292501	2.899122	-0.379208
C	6.268755	0.649962	-2.661159
H	-0.876628	-1.339119	-2.085510
H	0.169491	-0.987444	0.959400
H	-2.295562	-3.572422	1.288434
H	2.714258	-3.754167	-1.121616
H	-2.906043	0.057737	-2.009411
H	2.107973	0.442241	1.407249
H	-4.350900	-2.210425	1.325188
H	4.654504	-2.347822	-0.614447
H	-7.015213	3.053510	-1.495059
H	-5.495506	2.274937	-1.972409
H	-5.484787	3.590591	-0.774153
H	-4.957758	1.324568	3.523678
H	-6.522762	1.978638	2.983906
H	-6.449777	0.400386	3.789464
H	2.413192	3.122420	-0.978195
H	2.983502	2.712676	0.648502
H	3.969756	3.751454	-0.402156
H	6.697242	-0.182905	-3.212326
H	5.529482	1.150267	-3.285807
H	7.062272	1.352208	-2.403823

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	1.770334
S1	C12	1.769447
S2	P4	1.914689
S3	P5	1.913750
P4	O9	1.591757
P4	O8	1.591421
P4	O6	1.618100
P5	O11	1.591885
P5	O10	1.596092
P5	O7	1.614801
O6	C14	1.376581
O7	C15	1.383683
O8	C24	1.431608
O9	C25	1.432750
O10	C26	1.429661
O11	C27	1.430974
C12	C16	1.392672
C12	C18	1.389026
C13	C17	1.391197
C13	C19	1.392241
C14	C22	1.383346
C14	C20	1.387149
C15	C21	1.384648
C15	C23	1.384851
C16	H28	1.082045
C16	C20	1.383304
C17	C21	1.385390
C17	H29	1.081755
C18	C22	1.387605
C18	H30	1.081795
C19	C23	1.385911
C19	H31	1.083180
C20	H32	1.081992
C21	H33	1.082735
C22	H34	1.082028
C23	H35	1.081585
C24	H38	1.089762
C24	H37	1.090487
C24	H36	1.086965
C25	H39	1.090007
C25	H40	1.090395
C25	H41	1.086877
C26	H44	1.088885
C26	H43	1.089234
C26	H42	1.087121
C27	H46	1.089502
C27	H47	1.090431
C27	H45	1.086763

Solvation input


CPCM Dielectric	-0.03230588Eh
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	-2950.73620765	Eh
Nuclear Repulsion	3327.73242406	Eh
Electronic Energy	-6278.46863172	Eh
One Electron Energy	-10686.48194178	Eh
Two Electron Energy	4408.01331006	Eh
Potential Energy	-5893.31500924	Eh
Kinetic Energy	2942.57880158	Eh
Virial Ratio	2.00277220
Dispersion correction	-0.023903426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.80823	5.41115	-2.39708
y	8.47115	-7.75103	0.72013
z	-4.68481	3.48172	-1.20309
μ [Debye]			7.05870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73620765	Eh
Final Single Point Energy	-2950.76011108
CPCM Dielectric	-0.03230588	Eh
Nuclear Repulsion	3327.73242406	Eh
Dispersion correction	-0.023903426	Eh

Report data

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