Terbufos_CONF357_octanol

Title:	Terbufos_CONF357_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391365
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_CONF357_octanol
S	2.166837	0.065571	1.244764
S	0.574061	0.082908	-1.437574
S	-2.645647	-0.439376	-1.767260
P	-1.325323	0.476379	-0.704057
O	-1.290052	0.156826	0.863212
O	-1.389429	2.071195	-0.671373
C	3.323012	-1.268106	0.692252
C	4.252925	-0.785171	-0.409421
C	4.130069	-1.599859	1.945608
C	2.538973	-2.496428	0.246002
C	1.681241	0.936627	-0.245418
C	-1.280180	-1.200679	1.346241
C	-2.638174	2.793038	-0.728542
C	-2.649691	-1.599834	1.837011
C	-3.445604	2.681278	0.541767
H	5.000825	-1.555839	-0.610994
H	3.731077	-0.602217	-1.349907
H	4.783091	0.125513	-0.127567
H	3.489927	-1.897967	2.778695
H	4.740185	-0.756432	2.271223
H	4.799528	-2.437187	1.735851
H	1.892875	-2.866736	1.042829
H	1.916555	-2.290818	-0.624030
H	3.229278	-3.300594	-0.023235
H	1.210988	1.863799	0.081788
H	2.549586	1.232178	-0.833263
H	-0.929278	-1.884221	0.568673
H	-0.546802	-1.223397	2.150390
H	-2.348505	3.826087	-0.914384
H	-3.213522	2.446630	-1.589588
H	-2.597814	-2.598106	2.273530
H	-3.011782	-0.917932	2.607380
H	-3.375535	-1.625424	1.024517
H	-3.824199	1.671598	0.705088
H	-2.868513	2.985590	1.415172
H	-4.308205	3.344715	0.464953

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	C7	1.849515
S1	C11	1.793094
S2	C11	1.837368
S2	P4	2.073771
S3	P4	1.926723
P4	O6	1.596439
P4	O5	1.599903
O5	C12	1.440914
O6	C13	1.443499
C7	C8	1.520410
C7	C10	1.524018
C7	C9	1.527188
C8	H18	1.090808
C8	H17	1.091014
C8	H16	1.092664
C9	H21	1.092379
C9	H19	1.092101
C9	H20	1.090704
C10	H22	1.090644
C10	H24	1.093477
C10	H23	1.089328
C11	H26	1.089466
C11	H25	1.089885
C12	H28	1.088584
C12	C14	1.508556
C12	H27	1.093149
C13	H29	1.088869
C13	H30	1.091982
C13	C15	1.509344
C14	H31	1.090774
C14	H32	1.090673
C14	H33	1.089794
C15	H36	1.090931
C15	H35	1.090173
C15	H34	1.090624

Solvation input


CPCM Dielectric	-0.01661837Eh
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	-2042.19884089	Eh
Nuclear Repulsion	1712.20002978	Eh
Electronic Energy	-3754.39887068	Eh
One Electron Energy	-6219.62846983	Eh
Two Electron Energy	2465.22959916	Eh
Potential Energy	-4079.14897885	Eh
Kinetic Energy	2036.95013796	Eh
Virial Ratio	2.00257675
Dispersion correction	-0.018509122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.78763	-9.60803	1.17960
y	-6.70990	7.01836	0.30846
z	13.29732	-12.21921	1.07811
μ [Debye]			4.13690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19884089	Eh
Final Single Point Energy	-2042.21735001
CPCM Dielectric	-0.01661837	Eh
Nuclear Repulsion	1712.20002978	Eh
Dispersion correction	-0.018509122	Eh

Report data

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