Temephos_CONF573_octanol

Title:	Temephos_CONF573_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392379
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_CONF573_octanol
S	0.033802	-3.077327	-0.365324
S	-5.429838	-0.191242	3.170554
S	5.110644	0.985145	-2.957170
P	-5.585754	0.770425	1.527968
P	5.641956	0.942036	-1.116584
O	-4.945379	0.054430	0.217755
O	4.455950	0.832846	-0.022748
O	-4.931568	2.215075	1.590333
O	-7.039740	1.079611	0.960402
O	6.577896	-0.255367	-0.651873
O	6.424204	2.207744	-0.556111
C	-1.419339	-2.088315	-0.167079
C	1.329629	-1.876262	-0.274856
C	-3.770501	-0.647102	0.154657
C	3.434531	-0.085001	-0.144111
C	-2.541467	-2.398260	-0.927657
C	2.465231	-2.184051	0.465675
C	-1.491188	-1.057879	0.764698
C	1.263108	-0.667390	-0.963794
C	-3.721104	-1.691814	-0.754225
C	3.529991	-1.295646	0.518581
C	-2.653897	-0.320668	0.913051
C	2.307892	0.236750	-0.886897
C	-4.871382	3.094347	0.457059
C	-8.023422	0.047878	0.830855
C	7.588960	-0.796325	-1.510717
C	6.025493	3.539687	-0.896637
H	-2.505408	-3.190535	-1.664760
H	2.526197	-3.115492	1.013912
H	-0.635434	-0.807209	1.377835
H	0.392816	-0.417673	-1.556871
H	-4.592157	-1.938755	-1.347735
H	4.408826	-1.536575	1.102466
H	-2.665108	0.498082	1.620090
H	2.244446	1.185272	-1.403181
H	-5.863468	3.458280	0.191547
H	-4.415390	2.609134	-0.406086
H	-4.251685	3.936423	0.755020
H	-8.237529	-0.411231	1.796297
H	-8.924606	0.523155	0.452022
H	-7.702166	-0.719816	0.125935
H	8.034588	-1.629833	-0.973310
H	7.157079	-1.157623	-2.443946
H	8.359389	-0.055650	-1.726570
H	6.724697	4.207615	-0.399301
H	6.078443	3.699718	-1.973933
H	5.015086	3.754102	-0.545662

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	1.769155
S1	C12	1.768916
S2	P4	1.909765
S3	P5	1.916222
P4	O8	1.587092
P4	O9	1.591164
P4	O6	1.624619
P5	O11	1.589987
P5	O7	1.617099
P5	O10	1.589249
O6	C14	1.369842
O7	C15	1.378575
O8	C24	1.435636
O9	C25	1.431393
O10	C26	1.432655
O11	C27	1.431433
C12	C16	1.390581
C12	C18	1.391104
C13	C17	1.390220
C13	C19	1.392994
C14	C22	1.388713
C14	C20	1.385615
C15	C23	1.387289
C15	C21	1.383450
C16	H28	1.082738
C16	C20	1.385889
C17	H29	1.082526
C17	C21	1.387723
C18	C22	1.384695
C18	H30	1.082168
C19	H31	1.082362
C19	C23	1.383819
C20	H32	1.082574
C21	H33	1.082275
C22	H34	1.081842
C23	H35	1.081790
C24	H38	1.087151
C24	H37	1.090128
C24	H36	1.089577
C25	H40	1.086984
C25	H41	1.090629
C25	H39	1.090276
C26	H43	1.089942
C26	H42	1.087256
C26	H44	1.090299
C27	H47	1.090908
C27	H45	1.087362
C27	H46	1.090404

Solvation input


CPCM Dielectric	-0.03218570Eh
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	-2950.73575732	Eh
Nuclear Repulsion	3262.73094576	Eh
Electronic Energy	-6213.46670308	Eh
One Electron Energy	-10556.76075357	Eh
Two Electron Energy	4343.29405049	Eh
Potential Energy	-5893.30120376	Eh
Kinetic Energy	2942.56544644	Eh
Virial Ratio	2.00277659
Dispersion correction	-0.023322371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19527	-1.05007	0.14520
y	7.38447	-6.11716	1.26732
z	-5.87836	4.54261	-1.33575
μ [Debye]			4.69470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73575732	Eh
Final Single Point Energy	-2950.75907969
CPCM Dielectric	-0.0321857	Eh
Nuclear Repulsion	3262.73094576	Eh
Dispersion correction	-0.023322371	Eh

Report data

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