Terbufos_CONF220_gas

Title:	Terbufos_CONF220_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391810
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_CONF220_gas
S	1.636531	-1.472135	0.553548
S	-0.315799	0.413326	1.753342
S	-0.612572	1.152172	-1.556580
P	-1.538523	0.622049	0.043732
O	-2.449197	-0.685439	0.011908
O	-2.668196	1.615941	0.581698
C	3.125710	-1.356827	-0.522141
C	4.280745	-0.713946	0.236117
C	3.456297	-2.811194	-0.849675
C	2.815539	-0.593114	-1.803119
C	1.334935	0.245380	1.029105
C	-1.945526	-2.023907	-0.037183
C	-2.682826	3.007640	0.252463
C	-1.457377	-2.425243	-1.409797
C	-1.650139	3.802865	1.019265
H	5.185516	-0.726923	-0.376379
H	4.076431	0.329105	0.482733
H	4.492701	-1.246387	1.163442
H	2.637471	-3.297400	-1.381930
H	3.668260	-3.388581	0.050946
H	4.339455	-2.853012	-1.490059
H	2.551933	0.447405	-1.614999
H	3.691313	-0.593422	-2.457014
H	1.984950	-1.045751	-2.343105
H	2.022731	0.572308	1.808917
H	1.412761	0.918987	0.175016
H	-1.154330	-2.149757	0.706455
H	-2.787893	-2.643479	0.269722
H	-2.542746	3.132073	-0.823660
H	-3.690561	3.338779	0.500974
H	-0.559681	-1.879023	-1.692078
H	-1.213461	-3.488225	-1.400476
H	-2.221231	-2.258902	-2.168459
H	-0.637198	3.533896	0.721619
H	-1.785921	4.864607	0.811176
H	-1.745822	3.652734	2.093883

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	1.840668
S1	C11	1.807477
S2	C11	1.810428
S2	P4	2.112199
S3	P4	1.923386
P4	O5	1.593695
P4	O6	1.597933
O5	C12	1.430941
O6	C13	1.430187
C7	C9	1.527007
C7	C8	1.523928
C7	C10	1.523275
C8	H16	1.092671
C8	H17	1.091109
C8	H18	1.090115
C9	H21	1.091700
C9	H19	1.090948
C9	H20	1.090606
C10	H23	1.092959
C10	H22	1.089751
C10	H24	1.089194
C11	H25	1.089978
C11	H26	1.090537
C12	H28	1.089790
C12	H27	1.093081
C12	C14	1.511102
C13	H30	1.089468
C13	H29	1.092313
C13	C15	1.512220
C14	H32	1.090648
C14	H33	1.089362
C14	H31	1.088070
C15	H34	1.089489
C15	H36	1.089265
C15	H35	1.090428

Total SCF energy

	Value	Units
Total Energy	-2042.17902671	Eh
Nuclear Repulsion	1733.41971305	Eh
Electronic Energy	-3775.59873976	Eh
One Electron Energy	-6261.73442351	Eh
Two Electron Energy	2486.13568374	Eh
Potential Energy	-4079.18650911	Eh
Kinetic Energy	2037.00748239	Eh
Virial Ratio	2.00253879
Dispersion correction	-0.018854670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.00806	-17.33639	0.67166
y	-4.89209	4.95127	0.05918
z	-6.76977	6.88454	0.11478
μ [Debye]			1.73850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17902671	Eh
Final Single Point Energy	-2042.19788138
Nuclear Repulsion	1733.41971305	Eh
Dispersion correction	-0.018854670	Eh

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