Terbufos_CONF317_octanol

Title:	Terbufos_CONF317_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391394
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF317_octanol
S	3.233267	0.420007	0.214736
S	0.344330	1.154263	0.830275
S	-1.098449	-0.175598	-1.979038
P	-1.286847	0.251166	-0.106225
O	-1.589551	-0.969925	0.877257
O	-2.495864	1.234572	0.271889
C	3.146234	-1.393870	-0.104771
C	3.146771	-1.667537	-1.602290
C	4.424369	-1.932846	0.531574
C	1.927431	-2.023300	0.552450
C	1.689751	1.074482	-0.417543
C	-2.425668	-2.082668	0.493213
C	-2.656385	2.500351	-0.391987
C	-3.877548	-1.709650	0.321524
C	-3.975023	3.092678	0.032250
H	4.017445	-1.229923	-2.091688
H	3.165974	-2.745900	-1.781171
H	2.250707	-1.281038	-2.091376
H	5.319043	-1.485111	0.094760
H	4.484102	-3.010953	0.369731
H	4.447101	-1.758342	1.608609
H	1.001306	-1.716061	0.068596
H	1.987338	-3.110800	0.459192
H	1.859311	-1.779412	1.612431
H	1.883328	2.099534	-0.730042
H	1.334650	0.531333	-1.294168
H	-2.025354	-2.533134	-0.417322
H	-2.304894	-2.800877	1.302747
H	-1.825720	3.156505	-0.119099
H	-2.628038	2.352795	-1.474250
H	-4.453475	-2.622476	0.162400
H	-4.275597	-1.215691	1.208033
H	-4.041958	-1.066726	-0.543300
H	-4.017706	3.254789	1.109600
H	-4.104640	4.059063	-0.455827
H	-4.811349	2.456804	-0.259559

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	C11	1.791802
S1	C7	1.843857
S2	C11	1.836729
S2	P4	2.086469
S3	P4	1.930039
P4	O6	1.603677
P4	O5	1.596850
O5	C12	1.443876
O6	C13	1.438296
C7	C8	1.522320
C7	C9	1.526126
C7	C10	1.521053
C8	H18	1.091566
C8	H16	1.090454
C8	H17	1.093268
C9	H21	1.091317
C9	H20	1.091822
C9	H19	1.091657
C10	H24	1.089808
C10	H22	1.089136
C10	H23	1.093134
C11	H25	1.088972
C11	H26	1.090678
C12	C14	1.508832
C12	H28	1.088924
C12	H27	1.091900
C13	H29	1.093165
C13	H30	1.092643
C13	C15	1.506531
C14	H32	1.090109
C14	H33	1.090093
C14	H31	1.090992
C15	H34	1.090314
C15	H35	1.090376
C15	H36	1.090380

Solvation input


CPCM Dielectric	-0.01493507Eh
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	-2042.19852434	Eh
Nuclear Repulsion	1700.27775528	Eh
Electronic Energy	-3742.47627961	Eh
One Electron Energy	-6195.84477505	Eh
Two Electron Energy	2453.36849543	Eh
Potential Energy	-4079.16090848	Eh
Kinetic Energy	2036.96238415	Eh
Virial Ratio	2.00257056
Dispersion correction	-0.018014114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79181	0.07188	-0.71994
y	-9.83797	9.49075	-0.34722
z	-1.28466	1.20060	-0.08406
μ [Debye]			2.04285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19852434	Eh
Final Single Point Energy	-2042.21653845
CPCM Dielectric	-0.01493507	Eh
Nuclear Repulsion	1700.27775528	Eh
Dispersion correction	-0.018014114	Eh

Report data

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