Terbufos_CONF460_gas

Title:	Terbufos_CONF460_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391642
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_CONF460_gas
S	2.997346	-0.183243	0.955284
S	0.026753	-0.073181	1.359817
S	-0.926047	0.878079	-1.780672
P	-1.467339	0.494778	0.033148
O	-2.515162	-0.709875	0.208634
O	-2.228853	1.668612	0.800727
C	3.138401	-1.248877	-0.540847
C	1.891076	-2.095379	-0.759201
C	3.430227	-0.398050	-1.770708
C	4.334660	-2.144094	-0.222436
C	1.504884	0.770055	0.674854
C	-2.299950	-1.970903	-0.431517
C	-3.226770	2.456936	0.130315
C	-3.600644	-2.736956	-0.425658
C	-2.684967	3.830602	-0.186563
H	1.030938	-1.489046	-1.044397
H	2.072664	-2.802773	-1.572410
H	1.629269	-2.661570	0.134177
H	2.600098	0.266303	-2.014782
H	3.586970	-1.042022	-2.639202
H	4.324507	0.208746	-1.631552
H	4.145729	-2.767731	0.651918
H	4.535007	-2.803986	-1.068605
H	5.237971	-1.561045	-0.036053
H	1.626005	1.721786	1.187743
H	1.341179	0.970891	-0.384547
H	-1.948509	-1.811418	-1.454259
H	-1.521036	-2.516455	0.108294
H	-3.567398	1.961741	-0.782381
H	-4.074125	2.510873	0.814046
H	-4.370389	-2.212987	-0.990748
H	-3.449539	-3.712414	-0.887576
H	-3.965422	-2.898167	0.587970
H	-3.471737	4.444839	-0.625671
H	-2.329666	4.332655	0.712850
H	-1.865144	3.769170	-0.900976

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	1.842249
S1	C11	1.793003
S2	C11	1.834419
S2	P4	2.077243
S3	P4	1.931284
P4	O5	1.606212
P4	O6	1.595922
O5	C12	1.430490
O6	C13	1.437618
C7	C9	1.523689
C7	C10	1.527689
C7	C8	1.523176
C8	H17	1.093018
C8	H16	1.090327
C8	H18	1.089605
C9	H20	1.092497
C9	H19	1.090895
C9	H21	1.089634
C10	H22	1.090465
C10	H24	1.091172
C10	H23	1.091604
C11	H26	1.090626
C11	H25	1.087896
C12	C14	1.509529
C12	H27	1.093137
C12	H28	1.093494
C13	H30	1.090141
C13	C15	1.510272
C13	H29	1.092822
C14	H33	1.089263
C14	H31	1.089210
C14	H32	1.089825
C15	H36	1.089160
C15	H34	1.090463
C15	H35	1.089605

Total SCF energy

	Value	Units
Total Energy	-2042.18249501	Eh
Nuclear Repulsion	1692.69515113	Eh
Electronic Energy	-3734.87764613	Eh
One Electron Energy	-6180.12237974	Eh
Two Electron Energy	2445.24473360	Eh
Potential Energy	-4079.18581109	Eh
Kinetic Energy	2037.00331609	Eh
Virial Ratio	2.00254255
Dispersion correction	-0.017496027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.12220	-4.58445	-0.46225
y	-8.03547	7.69965	-0.33582
z	-9.83161	9.51098	-0.32063
μ [Debye]			1.66532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18249501	Eh
Final Single Point Energy	-2042.19999104
Nuclear Repulsion	1692.69515113	Eh
Dispersion correction	-0.017496027	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License