Temephos_CONF639_octanol

Title:	Temephos_CONF639_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392348
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_CONF639_octanol
S	0.107377	-2.990753	0.232085
S	-6.545581	-0.883385	0.671692
S	5.422385	0.961364	2.058865
P	-5.841250	0.701122	-0.140233
P	5.667301	1.198691	0.177810
O	-4.262793	0.981155	0.074060
O	5.120306	-0.010494	-0.759840
O	-6.436878	2.098306	0.332648
O	-5.940996	0.825924	-1.724014
O	4.982708	2.519223	-0.375681
O	7.150841	1.325269	-0.387873
C	-1.187090	-1.785404	0.168768
C	1.563246	-2.021411	-0.046517
C	-3.280054	0.024872	0.088307
C	3.932926	-0.659319	-0.500468
C	-1.284684	-0.787445	1.135443
C	2.767509	-2.525645	0.438949
C	-2.149060	-1.872494	-0.829173
C	1.558162	-0.829705	-0.764060
C	-2.325925	0.121711	1.092910
C	3.953733	-1.848903	0.208279
C	-3.203130	-0.971331	-0.872273
C	2.741343	-0.140389	-0.979937
C	-6.744076	2.348514	1.707217
C	-7.151299	0.494471	-2.412812
C	5.119552	2.947403	-1.738794
C	8.134381	0.323285	-0.111127
H	-0.546914	-0.717024	1.924563
H	2.786912	-3.445562	1.010207
H	-2.077521	-2.640114	-1.588621
H	0.635380	-0.425990	-1.159334
H	-2.404090	0.901455	1.839936
H	4.888566	-2.244090	0.583974
H	-3.932109	-1.041885	-1.668835
H	2.731880	0.785856	-1.540953
H	-7.128944	3.364053	1.758226
H	-5.854868	2.272468	2.334000
H	-7.504671	1.657598	2.071120
H	-7.961744	1.168762	-2.134233
H	-6.944505	0.604908	-3.474403
H	-7.450021	-0.534742	-2.211262
H	6.073463	3.452690	-1.885577
H	5.035636	2.119854	-2.443571
H	4.311515	3.649842	-1.926968
H	7.899470	-0.609730	-0.624379
H	9.083303	0.704035	-0.480100
H	8.217037	0.137117	0.960487

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	1.771101
S1	C12	1.769893
S2	P4	1.914671
S3	P5	1.911721
P4	O8	1.590758
P4	O9	1.591819
P4	O6	1.617364
P5	O11	1.592768
P5	O10	1.587081
P5	O7	1.624968
O6	C14	1.371297
O7	C15	1.377722
O8	C24	1.430529
O9	C25	1.431481
O10	C26	1.435319
O11	C27	1.431052
C12	C16	1.392806
C12	C18	1.388833
C13	C17	1.392903
C13	C19	1.391063
C14	C20	1.388873
C14	C22	1.386020
C15	C21	1.384870
C15	C23	1.385297
C16	H28	1.082578
C16	C20	1.382952
C17	H29	1.083033
C17	C21	1.385033
C18	C22	1.387449
C18	H30	1.082183
C19	C23	1.386246
C19	H31	1.082014
C20	H32	1.082663
C21	H33	1.082235
C22	H34	1.082081
C23	H35	1.082940
C24	H37	1.090564
C24	H36	1.087219
C24	H38	1.090089
C25	H39	1.090457
C25	H40	1.087169
C25	H41	1.090475
C26	H43	1.090225
C26	H42	1.089406
C26	H44	1.087085
C27	H47	1.090801
C27	H46	1.086998
C27	H45	1.090471

Solvation input


CPCM Dielectric	-0.03380798Eh
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	-2950.73696532	Eh
Nuclear Repulsion	3259.49982990	Eh
Electronic Energy	-6210.23679522	Eh
One Electron Energy	-10550.42726688	Eh
Two Electron Energy	4340.19047167	Eh
Potential Energy	-5893.28771080	Eh
Kinetic Energy	2942.55074549	Eh
Virial Ratio	2.00278201
Dispersion correction	-0.023612206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02097	-0.05931	-0.03835
y	6.64844	-5.52469	1.12375
z	-8.31659	6.11359	-2.20301
μ [Debye]			6.28679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73696532	Eh
Final Single Point Energy	-2950.76057752
CPCM Dielectric	-0.03380798	Eh
Nuclear Repulsion	3259.4998299	Eh
Dispersion correction	-0.023612206	Eh

Report data

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