Terbufos_CONF278_gas

Title:	Terbufos_CONF278_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391760
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_CONF278_gas
S	2.085633	0.014586	-1.101165
S	-0.028055	-1.552943	0.551158
S	-1.731976	0.247017	-1.786022
P	-1.337912	-0.001533	0.080014
O	-2.580375	-0.380436	1.022469
O	-0.739379	1.247589	0.869588
C	3.313598	0.006392	0.274542
C	4.411527	0.946789	-0.220593
C	2.700887	0.560395	1.556322
C	3.884100	-1.385434	0.504311
C	1.099299	-1.466632	-0.884173
C	-3.539552	-1.369681	0.634217
C	-1.131942	2.590397	0.543411
C	-4.924452	-0.868076	0.964978
C	-0.065446	3.273010	-0.278181
H	4.900186	0.559872	-1.115021
H	4.016261	1.937496	-0.452161
H	5.169370	1.069902	0.556021
H	3.463528	0.613547	2.337840
H	1.886177	-0.060630	1.921981
H	2.305222	1.563356	1.401519
H	4.282398	-1.815720	-0.415595
H	4.698890	-1.331937	1.229846
H	3.140764	-2.069578	0.916025
H	0.497028	-1.545653	-1.789875
H	1.716265	-2.361739	-0.813981
H	-3.458725	-1.580218	-0.435379
H	-3.312981	-2.290670	1.175724
H	-2.085793	2.596403	0.011028
H	-1.282458	3.093700	1.498655
H	-5.022577	-0.633651	2.024693
H	-5.165227	0.024554	0.388353
H	-5.660464	-1.634745	0.721076
H	0.070610	2.770585	-1.234209
H	-0.357441	4.306489	-0.468823
H	0.890637	3.282518	0.244026

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	1.844054
S1	C11	1.792748
S2	P4	2.084364
S2	C11	1.827170
S3	P4	1.923318
P4	O5	1.604837
P4	O6	1.594357
O5	C12	1.431561
O6	C13	1.436534
C7	C10	1.521659
C7	C8	1.528055
C7	C9	1.524891
C8	H18	1.092068
C8	H16	1.090181
C8	H17	1.091494
C9	H19	1.093260
C9	H21	1.089241
C9	H20	1.087718
C10	H24	1.090922
C10	H23	1.092312
C10	H22	1.090878
C11	H25	1.090537
C11	H26	1.089399
C12	H27	1.093112
C12	H28	1.092147
C12	C14	1.509622
C13	H29	1.092382
C13	H30	1.090165
C13	C15	1.509433
C14	H32	1.089613
C14	H33	1.090405
C14	H31	1.089761
C15	H34	1.088546
C15	H35	1.090726
C15	H36	1.089443

Total SCF energy

	Value	Units
Total Energy	-2042.18026991	Eh
Nuclear Repulsion	1734.15813051	Eh
Electronic Energy	-3776.33840042	Eh
One Electron Energy	-6263.40951388	Eh
Two Electron Energy	2487.07111346	Eh
Potential Energy	-4079.19839268	Eh
Kinetic Energy	2037.01812276	Eh
Virial Ratio	2.00253417
Dispersion correction	-0.018444666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.44698	-11.24852	0.19846
y	5.72513	-5.84887	-0.12374
z	7.06821	-6.32162	0.74660
μ [Debye]			1.98863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18026991	Eh
Final Single Point Energy	-2042.19871458
Nuclear Repulsion	1734.15813051	Eh
Dispersion correction	-0.018444666	Eh

Report data

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