Terbufos_CONF583_octanol

Title:	Terbufos_CONF583_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391245
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_CONF583_octanol
S	2.348917	-0.308431	-0.946504
S	0.209404	-0.077533	1.262017
S	-1.062800	0.749641	-1.803903
P	-1.348673	0.661766	0.098946
O	-2.558646	-0.254915	0.610009
O	-1.695549	2.049235	0.813627
C	3.659194	-1.313511	-0.124469
C	4.798576	-0.421780	0.349518
C	3.092131	-2.126004	1.031267
C	4.148590	-2.245092	-1.229782
C	1.654179	0.653923	0.398438
C	-2.742737	-1.606206	0.147626
C	-2.442127	3.090321	0.151151
C	-4.163889	-2.014527	0.436173
C	-3.903282	2.750926	-0.013522
H	4.479389	0.283942	1.118470
H	5.593051	-1.032252	0.786919
H	5.228855	0.149533	-0.473400
H	2.253555	-2.747847	0.717325
H	2.758363	-1.496089	1.857715
H	3.867951	-2.784619	1.430474
H	4.536698	-1.691331	-2.086829
H	4.958714	-2.871522	-0.850273
H	3.355747	-2.905957	-1.583444
H	2.396542	0.829223	1.176716
H	1.375557	1.634225	0.015001
H	-2.532190	-1.663581	-0.922877
H	-2.034769	-2.257391	0.665410
H	-2.316312	3.964484	0.788313
H	-1.979662	3.309361	-0.813359
H	-4.876179	-1.392763	-0.106743
H	-4.310830	-3.047167	0.118570
H	-4.391398	-1.958048	1.501082
H	-4.059330	1.930202	-0.714294
H	-4.367052	2.491962	0.938476
H	-4.423552	3.623268	-0.411357

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	1.844655
S1	C11	1.793782
S2	C11	1.835258
S2	P4	2.080120
S3	P4	1.926209
P4	O5	1.601725
P4	O6	1.598800
O5	C12	1.440026
O6	C13	1.442260
C7	C8	1.522511
C7	C10	1.526129
C7	C9	1.522311
C8	H18	1.090290
C8	H16	1.091426
C8	H17	1.093246
C9	H19	1.090164
C9	H21	1.093177
C9	H20	1.091426
C10	H22	1.091700
C10	H24	1.091063
C10	H23	1.092128
C11	H25	1.089747
C11	H26	1.088874
C12	C14	1.506539
C12	H28	1.092411
C12	H27	1.092519
C13	H29	1.089021
C13	C15	1.509066
C13	H30	1.091848
C14	H33	1.090404
C14	H31	1.090278
C14	H32	1.090325
C15	H36	1.090841
C15	H34	1.090422
C15	H35	1.090158

Solvation input


CPCM Dielectric	-0.01873497Eh
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	-2042.19955799	Eh
Nuclear Repulsion	1679.77641924	Eh
Electronic Energy	-3721.97597722	Eh
One Electron Energy	-6155.28367526	Eh
Two Electron Energy	2433.30769804	Eh
Potential Energy	-4079.15350205	Eh
Kinetic Energy	2036.95394407	Eh
Virial Ratio	2.00257522
Dispersion correction	-0.016243218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.73144	-6.50061	0.23083
y	-8.66884	8.43293	-0.23592
z	3.25327	-2.15406	1.09920
μ [Debye]			2.91719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19955799	Eh
Final Single Point Energy	-2042.2158012
CPCM Dielectric	-0.01873497	Eh
Nuclear Repulsion	1679.77641924	Eh
Dispersion correction	-0.016243218	Eh

Report data

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