Terbufos_CONF236_octanol

Title:	Terbufos_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391462
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_CONF236_octanol
S	2.118009	0.073487	-0.939725
S	0.074596	-1.670991	0.597933
S	-1.606071	-0.067896	-1.903276
P	-1.304153	-0.229680	-0.003939
O	-2.484748	-0.787685	0.917399
O	-0.901674	1.134666	0.732607
C	3.528506	0.047724	0.249544
C	4.117752	1.451383	0.136155
C	3.060397	-0.207419	1.674216
C	4.560195	-0.988051	-0.175649
C	1.311326	-1.518376	-0.735825
C	-3.741025	-0.098962	1.078664
C	-0.589689	2.366480	0.059811
C	-4.793745	-0.655058	0.152083
C	-1.802866	3.258196	-0.027499
H	4.442404	1.677703	-0.881345
H	3.402748	2.216246	0.443996
H	4.991740	1.533921	0.785526
H	2.668831	-1.216222	1.805617
H	2.286365	0.497081	1.979016
H	3.905765	-0.097592	2.358693
H	4.934700	-0.792403	-1.180718
H	5.411241	-0.967258	0.509998
H	4.160700	-2.003332	-0.155568
H	0.821447	-1.749320	-1.681458
H	2.032981	-2.313899	-0.546997
H	-4.020149	-0.252165	2.121047
H	-3.617770	0.976436	0.930296
H	0.199452	2.829781	0.651862
H	-0.183189	2.163400	-0.931119
H	-5.753912	-0.194758	0.388865
H	-4.566514	-0.442403	-0.891827
H	-4.902808	-1.733199	0.273647
H	-2.583397	2.811373	-0.644462
H	-2.216586	3.477758	0.957338
H	-1.519037	4.205855	-0.487776

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	1.845136
S1	C11	1.796202
S2	P4	2.083405
S2	C11	1.825295
S3	P4	1.929977
P4	O5	1.598136
P4	O6	1.601852
O5	C12	1.441727
O6	C13	1.437830
C7	C9	1.521156
C7	C8	1.526541
C7	C10	1.522498
C8	H17	1.091335
C8	H16	1.091754
C8	H18	1.091948
C9	H21	1.093260
C9	H20	1.090114
C9	H19	1.090080
C10	H24	1.091236
C10	H23	1.093080
C10	H22	1.090273
C11	H26	1.090550
C11	H25	1.089742
C12	H27	1.089928
C12	C14	1.508647
C12	H28	1.092559
C13	H29	1.089915
C13	H30	1.090150
C13	C15	1.508171
C14	H31	1.090808
C14	H32	1.089314
C14	H33	1.090441
C15	H36	1.091087
C15	H34	1.090652
C15	H35	1.090539

Solvation input


CPCM Dielectric	-0.01732528Eh
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	-2042.19767099	Eh
Nuclear Repulsion	1723.49833694	Eh
Electronic Energy	-3765.69600793	Eh
One Electron Energy	-6242.61179972	Eh
Two Electron Energy	2476.91579180	Eh
Potential Energy	-4079.16081946	Eh
Kinetic Energy	2036.96314847	Eh
Virial Ratio	2.00256977
Dispersion correction	-0.018190423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.24645	-9.59312	0.65333
y	10.25016	-9.50168	0.74848
z	6.24633	-5.08395	1.16238
μ [Debye]			3.88670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19767099	Eh
Final Single Point Energy	-2042.21586141
CPCM Dielectric	-0.01732528	Eh
Nuclear Repulsion	1723.49833694	Eh
Dispersion correction	-0.018190423	Eh

Report data

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