Terbufos_CONF21_gas

Title:	Terbufos_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391816
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_CONF21_gas
S	1.981943	0.400915	-0.925275
S	-0.070152	-1.597334	0.275407
S	-1.841976	0.613877	-1.621110
P	-1.440371	-0.033662	0.146769
O	-2.678720	-0.646702	0.965193
O	-0.860532	1.021017	1.195387
C	3.405479	-0.003801	0.167006
C	2.949838	-0.520729	1.525079
C	4.338113	-1.000011	-0.510938
C	4.114909	1.339462	0.333802
C	1.069711	-1.135266	-1.079367
C	-3.792332	-1.271185	0.317692
C	-1.263799	2.398904	1.170692
C	-3.470204	-2.645301	-0.225682
C	-0.183885	3.256422	0.555130
H	3.810260	-0.593400	2.195362
H	2.213586	0.141607	1.978752
H	2.502932	-1.512020	1.461657
H	4.691439	-0.624527	-1.470666
H	3.857712	-1.964249	-0.682001
H	5.208640	-1.189027	0.121792
H	4.433039	1.752063	-0.624875
H	3.472341	2.072606	0.823590
H	5.005228	1.209173	0.952259
H	0.482145	-1.046801	-1.992928
H	1.734593	-1.991856	-1.193889
H	-4.562089	-1.331140	1.086719
H	-4.159993	-0.621732	-0.480297
H	-2.202936	2.519506	0.624766
H	-1.446696	2.673266	2.210222
H	-3.060545	-3.297121	0.545169
H	-4.384054	-3.103430	-0.605157
H	-2.757468	-2.595200	-1.047945
H	-0.471285	4.306693	0.617026
H	0.764756	3.131900	1.076565
H	-0.033538	3.001504	-0.492427

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	1.839382
S1	C11	1.793255
S2	P4	2.083055
S2	C11	1.829811
S3	P4	1.925095
P4	O6	1.596296
P4	O5	1.605971
O5	C12	1.431561
O6	C13	1.435899
C7	C8	1.522887
C7	C10	1.528224
C7	C9	1.523761
C8	H17	1.089300
C8	H16	1.093109
C8	H18	1.089222
C9	H21	1.092653
C9	H20	1.090781
C9	H19	1.089452
C10	H23	1.091002
C10	H22	1.091104
C10	H24	1.091848
C11	H25	1.089795
C11	H26	1.090381
C12	H27	1.089735
C12	C14	1.512355
C12	H28	1.092589
C13	H29	1.092959
C13	H30	1.090573
C13	C15	1.510122
C14	H33	1.089321
C14	H32	1.090415
C14	H31	1.089450
C15	H36	1.088560
C15	H34	1.090642
C15	H35	1.089642

Total SCF energy

	Value	Units
Total Energy	-2042.17961693	Eh
Nuclear Repulsion	1736.83981236	Eh
Electronic Energy	-3779.01942929	Eh
One Electron Energy	-6268.86140868	Eh
Two Electron Energy	2489.84197939	Eh
Potential Energy	-4079.19408936	Eh
Kinetic Energy	2037.01447243	Eh
Virial Ratio	2.00253564
Dispersion correction	-0.018360647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.24698	-14.92914	0.31784
y	1.43671	-1.70106	-0.26435
z	4.85122	-4.26006	0.59115
μ [Debye]			1.83356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17961693	Eh
Final Single Point Energy	-2042.19797757
Nuclear Repulsion	1736.83981236	Eh
Dispersion correction	-0.018360647	Eh

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