Terbufos_CONF188_octanol

Title:	Terbufos_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391494
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_CONF188_octanol
S	2.966246	-0.148225	1.038376
S	-0.021877	-0.186919	1.405639
S	-1.041293	0.434541	-1.801420
P	-1.494233	0.434946	0.078941
O	-2.717115	-0.503483	0.507823
O	-1.926409	1.847865	0.686158
C	3.175151	-1.150975	-0.498932
C	3.335654	-0.240493	-1.708317
C	4.466955	-1.924284	-0.250952
C	2.013768	-2.114022	-0.701009
C	1.432163	0.745700	0.783249
C	-3.089408	-1.701880	-0.197724
C	-2.833927	2.718000	-0.027057
C	-2.203442	-2.874386	0.143609
C	-2.098961	3.941467	-0.510039
H	3.545728	-0.842104	-2.596207
H	2.428696	0.327913	-1.920284
H	4.157135	0.464402	-1.577943
H	4.692550	-2.541881	-1.122704
H	4.386167	-2.587914	0.611622
H	5.317329	-1.258772	-0.091381
H	2.222589	-2.757172	-1.560016
H	1.861833	-2.753180	0.168867
H	1.079864	-1.590777	-0.908373
H	1.499835	1.681306	1.335888
H	1.282236	0.987687	-0.269432
H	-4.118287	-1.893368	0.104602
H	-3.086744	-1.507974	-1.272261
H	-3.302983	2.192485	-0.861880
H	-3.620646	2.979862	0.680556
H	-1.182863	-2.738599	-0.215996
H	-2.173326	-3.056889	1.218154
H	-2.604033	-3.768914	-0.335185
H	-2.800239	4.610920	-1.009568
H	-1.646784	4.488977	0.317459
H	-1.317805	3.678662	-1.223542

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	1.847286
S1	C11	1.793768
S2	C11	1.836132
S2	P4	2.077180
S3	P4	1.934144
P4	O6	1.597444
P4	O5	1.600009
O5	C12	1.439637
O6	C13	1.445476
C7	C8	1.522285
C7	C9	1.525863
C7	C10	1.522204
C8	H16	1.092893
C8	H17	1.091141
C8	H18	1.090278
C9	H20	1.091314
C9	H21	1.091561
C9	H19	1.091911
C10	H22	1.093225
C10	H24	1.090395
C10	H23	1.090088
C11	H26	1.090492
C11	H25	1.088737
C12	C14	1.508713
C12	H27	1.089340
C12	H28	1.091896
C13	H30	1.090053
C13	C15	1.506757
C13	H29	1.092295
C14	H32	1.090349
C14	H31	1.090567
C14	H33	1.090824
C15	H36	1.090118
C15	H34	1.090636
C15	H35	1.090406

Solvation input


CPCM Dielectric	-0.01492831Eh
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	-2042.19877743	Eh
Nuclear Repulsion	1705.12854341	Eh
Electronic Energy	-3747.32732084	Eh
One Electron Energy	-6205.52153628	Eh
Two Electron Energy	2458.19421544	Eh
Potential Energy	-4079.15706721	Eh
Kinetic Energy	2036.95828978	Eh
Virial Ratio	2.00257270
Dispersion correction	-0.018249923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.58265	-8.28282	-0.70017
y	-5.95785	5.83463	-0.12321
z	-9.68161	9.14829	-0.53332
μ [Debye]			2.25899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19877743	Eh
Final Single Point Energy	-2042.21702735
CPCM Dielectric	-0.01492831	Eh
Nuclear Repulsion	1705.12854341	Eh
Dispersion correction	-0.018249923	Eh

Report data

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