Terbufos_CONF446_octanol

Title:	Terbufos_CONF446_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391319
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_CONF446_octanol
S	1.897542	-1.075099	0.733326
S	0.295307	1.365753	1.265097
S	-0.787519	0.550541	-1.871852
P	-1.179966	0.568369	0.014463
O	-1.550850	-0.821485	0.699104
O	-2.436711	1.449384	0.474318
C	3.204923	-1.588727	-0.460625
C	4.487202	-0.803759	-0.221619
C	3.426118	-3.067459	-0.156865
C	2.719740	-1.416997	-1.893160
C	1.786313	0.710010	0.467667
C	-1.933055	-1.994224	-0.042938
C	-2.595256	2.819572	0.058956
C	-3.373848	-1.934166	-0.483617
C	-4.056846	3.176046	0.137916
H	5.277839	-1.178128	-0.877050
H	4.367085	0.258667	-0.440049
H	4.832832	-0.901112	0.808248
H	2.513449	-3.650783	-0.293443
H	3.781073	-3.224964	0.862963
H	4.179284	-3.472242	-0.836344
H	3.484664	-1.773586	-2.588040
H	1.807698	-1.984987	-2.076256
H	2.520016	-0.374131	-2.141184
H	2.615301	1.243304	0.934351
H	1.762056	0.963446	-0.592366
H	-1.261866	-2.125572	-0.893577
H	-1.766740	-2.823133	0.643629
H	-2.001005	3.458090	0.716339
H	-2.222138	2.945001	-0.960283
H	-3.542677	-1.138859	-1.210572
H	-3.642800	-2.878502	-0.958861
H	-4.044978	-1.782301	0.362080
H	-4.654388	2.562806	-0.536955
H	-4.445333	3.063320	1.150430
H	-4.185751	4.218699	-0.153880

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	1.808193
S1	C7	1.843523
S2	C11	1.813558
S2	P4	2.091970
S3	P4	1.926789
P4	O6	1.602205
P4	O5	1.593105
O5	C12	1.439453
O6	C13	1.440513
C7	C9	1.525728
C7	C10	1.522186
C7	C8	1.522346
C8	H16	1.093091
C8	H17	1.091278
C8	H18	1.090671
C9	H20	1.091261
C9	H19	1.091735
C9	H21	1.092154
C10	H22	1.093217
C10	H23	1.089935
C10	H24	1.090401
C11	H25	1.090604
C11	H26	1.090178
C12	C14	1.507876
C12	H28	1.089094
C12	H27	1.091482
C13	C15	1.506504
C13	H30	1.092610
C13	H29	1.092242
C14	H33	1.090267
C14	H31	1.090633
C14	H32	1.090854
C15	H35	1.090327
C15	H36	1.090361
C15	H34	1.090216

Solvation input


CPCM Dielectric	-0.01638069Eh
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	-2042.19989862	Eh
Nuclear Repulsion	1709.53657081	Eh
Electronic Energy	-3751.73646942	Eh
One Electron Energy	-6214.78699645	Eh
Two Electron Energy	2463.05052702	Eh
Potential Energy	-4079.16204729	Eh
Kinetic Energy	2036.96214867	Eh
Virial Ratio	2.00257135
Dispersion correction	-0.017195299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.37636	-5.89663	0.47973
y	-8.37286	8.44210	0.06925
z	-7.41122	7.09238	-0.31883
μ [Debye]			1.47466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19989862	Eh
Final Single Point Energy	-2042.21709392
CPCM Dielectric	-0.01638069	Eh
Nuclear Repulsion	1709.53657081	Eh
Dispersion correction	-0.017195299	Eh

Report data

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