Terbufos_CONF607_gas

Title:	Terbufos_CONF607_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391586
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_CONF607_gas
S	1.601636	-1.350348	1.059199
S	-0.286073	0.890952	1.702032
S	-0.140067	1.994993	-1.536642
P	-1.079638	0.942314	-0.237278
O	-1.254655	-0.565300	-0.732906
O	-2.548858	1.418877	0.198784
C	2.961322	-1.462838	-0.178505
C	2.533520	-0.869568	-1.514340
C	4.220246	-0.786260	0.349908
C	3.195094	-2.964314	-0.327342
C	1.426888	0.433981	1.312078
C	-1.899742	-1.582912	0.041011
C	-3.269309	2.454399	-0.484769
C	-1.638241	-2.911055	-0.624738
C	-3.004672	3.805204	0.136615
H	2.334260	0.200396	-1.457736
H	3.325688	-1.011578	-2.253919
H	1.627050	-1.344744	-1.886900
H	4.080379	0.286821	0.487881
H	5.040840	-0.912989	-0.360495
H	4.528735	-1.212686	1.304321
H	2.302210	-3.474081	-0.692675
H	3.994280	-3.140632	-1.049907
H	3.489001	-3.424337	0.616660
H	2.013933	0.771074	2.165792
H	1.746797	0.998380	0.434633
H	-1.502735	-1.582217	1.058776
H	-2.971131	-1.372993	0.094223
H	-3.008090	2.460186	-1.544857
H	-4.320534	2.179321	-0.398735
H	-2.128642	-3.704952	-0.061273
H	-2.024134	-2.932763	-1.643390
H	-0.569953	-3.122928	-0.649564
H	-1.961974	4.094436	0.010722
H	-3.623685	4.559837	-0.349716
H	-3.243680	3.807251	1.199530

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	1.842094
S1	C11	1.810612
S2	P4	2.096022
S2	C11	1.815247
S3	P4	1.918143
P4	O6	1.604952
P4	O5	1.596615
O5	C12	1.431998
O6	C13	1.434782
C7	C10	1.526837
C7	C9	1.523768
C7	C8	1.522970
C8	H17	1.093011
C8	H16	1.089831
C8	H18	1.089165
C9	H20	1.092752
C9	H19	1.090918
C9	H21	1.089912
C10	H23	1.091736
C10	H22	1.091134
C10	H24	1.090478
C11	H26	1.091237
C11	H25	1.089533
C12	H27	1.092456
C12	H28	1.093056
C12	C14	1.508499
C13	H29	1.091813
C13	H30	1.090020
C13	C15	1.510240
C14	H31	1.090073
C14	H32	1.089512
C14	H33	1.089379
C15	H34	1.089368
C15	H36	1.089457
C15	H35	1.090489

Total SCF energy

	Value	Units
Total Energy	-2042.17981706	Eh
Nuclear Repulsion	1729.68880621	Eh
Electronic Energy	-3771.86862327	Eh
One Electron Energy	-6254.34883266	Eh
Two Electron Energy	2482.48020939	Eh
Potential Energy	-4079.18259166	Eh
Kinetic Energy	2037.00277461	Eh
Virial Ratio	2.00254150
Dispersion correction	-0.018791715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.98704	-9.22713	-0.24009
y	-10.70316	10.30087	-0.40229
z	-4.68583	4.87995	0.19411
μ [Debye]			1.28897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17981706	Eh
Final Single Point Energy	-2042.19860877
Nuclear Repulsion	1729.68880621	Eh
Dispersion correction	-0.018791715	Eh

Report data

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