Terbufos_CONF279_gas

Title:	Terbufos_CONF279_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391759
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_CONF279_gas
S	1.992389	0.096241	-0.996558
S	-0.140694	-1.436779	0.659754
S	-1.600656	0.329573	-1.862962
P	-1.426085	0.083892	0.037085
O	-2.765602	-0.321620	0.825608
O	-0.953822	1.339383	0.898360
C	3.374282	0.047259	0.215235
C	4.118348	1.355010	-0.053398
C	2.868311	0.023924	1.651482
C	4.294650	-1.135210	-0.060012
C	1.065572	-1.414088	-0.715318
C	-3.599976	-1.382518	0.352257
C	-1.191559	2.691347	0.476607
C	-4.960450	-1.241686	0.991229
C	0.061182	3.295917	-0.111236
H	3.481588	2.221941	0.127944
H	4.981366	1.430097	0.610941
H	4.482303	1.409609	-1.080281
H	2.372473	-0.913710	1.899000
H	2.155981	0.827379	1.836194
H	3.709498	0.142431	2.339478
H	3.795480	-2.092005	0.100402
H	4.669089	-1.117076	-1.083258
H	5.152533	-1.109207	0.616375
H	0.522086	-1.606211	-1.639593
H	1.721750	-2.265057	-0.531767
H	-3.677862	-1.335007	-0.737228
H	-3.141941	-2.340700	0.612620
H	-2.009878	2.732228	-0.245684
H	-1.509010	3.226790	1.371889
H	-5.432151	-0.300933	0.709453
H	-5.605727	-2.054437	0.658135
H	-4.898999	-1.285084	2.078029
H	-0.115653	4.346010	-0.347180
H	0.892423	3.242074	0.591838
H	0.351011	2.780379	-1.024808

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	1.838605
S1	C11	1.794207
S2	P4	2.086238
S2	C11	1.829321
S3	P4	1.923802
P4	O6	1.594078
P4	O5	1.606398
O5	C12	1.430296
O6	C13	1.436037
C7	C8	1.528401
C7	C9	1.522943
C7	C10	1.523506
C8	H18	1.090840
C8	H16	1.090833
C8	H17	1.091689
C9	H19	1.089164
C9	H21	1.093150
C9	H20	1.089529
C10	H22	1.091036
C10	H23	1.089755
C10	H24	1.092767
C11	H25	1.089299
C11	H26	1.090142
C12	H28	1.093480
C12	H27	1.093298
C12	C14	1.509638
C13	C15	1.510107
C13	H30	1.090415
C13	H29	1.092255
C14	H33	1.089401
C14	H31	1.089457
C14	H32	1.089907
C15	H34	1.090704
C15	H36	1.088299
C15	H35	1.090034

Total SCF energy

	Value	Units
Total Energy	-2042.18052098	Eh
Nuclear Repulsion	1727.07455668	Eh
Electronic Energy	-3769.25507766	Eh
One Electron Energy	-6249.28307985	Eh
Two Electron Energy	2480.02800220	Eh
Potential Energy	-4079.19394858	Eh
Kinetic Energy	2037.01342760	Eh
Virial Ratio	2.00253660
Dispersion correction	-0.017893091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.10148	-12.76767	0.33381
y	4.28294	-4.44284	-0.15990
z	6.61678	-5.93473	0.68206
μ [Debye]			1.97247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18052098	Eh
Final Single Point Energy	-2042.19841407
Nuclear Repulsion	1727.07455668	Eh
Dispersion correction	-0.017893091	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License