Phorate_CONF402_gas

Title:	Phorate_CONF402_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/311291
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF402_gas
S	1.045835	0.744513	-1.009720
S	2.351392	-1.071343	1.099331
S	-1.044961	0.527790	1.698005
P	-0.888681	0.678340	-0.212265
O	-1.464256	1.995736	-0.908908
O	-1.666701	-0.442754	-1.057724
C	-2.823798	2.393830	-0.668566
C	-1.851857	-1.783837	-0.596825
C	2.076786	0.594502	0.487892
C	3.267943	-1.767911	-0.301995
C	-2.862188	3.597472	0.242809
C	-0.617984	-2.637526	-0.782946
C	3.536987	-3.240787	-0.048923
H	-3.404969	1.572577	-0.240883
H	-3.250084	2.619724	-1.646361
H	-2.684547	-2.169331	-1.185227
H	-2.156614	-1.771243	0.452615
H	3.022001	1.068840	0.220583
H	1.625412	1.165347	1.298419
H	2.672172	-1.639331	-1.208146
H	4.204978	-1.222916	-0.434388
H	-3.891239	3.938105	0.360532
H	-2.470604	3.350447	1.228465
H	-2.279400	4.421706	-0.167200
H	0.193827	-2.313403	-0.131357
H	-0.854714	-3.671622	-0.529047
H	-0.269836	-2.614369	-1.815373
H	4.090856	-3.669400	-0.883872
H	4.127294	-3.391623	0.854600
H	2.608315	-3.801064	0.057031

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	P4	2.093482
S1	C9	1.824337
S2	C10	1.813557
S2	C9	1.795635
S3	P4	1.922556
P4	O6	1.605294
P4	O5	1.597539
O5	C7	1.436871
O6	C8	1.430110
C7	C11	1.510242
C7	H14	1.093220
C7	H15	1.090335
C8	C12	1.511909
C8	H17	1.092868
C8	H16	1.090044
C9	H18	1.090817
C9	H19	1.089292
C10	C13	1.518484
C10	H20	1.092056
C10	H21	1.092054
C11	H22	1.090337
C11	H24	1.089546
C11	H23	1.088980
C12	H26	1.090807
C12	H25	1.090257
C12	H27	1.089793
C13	H28	1.089780
C13	H30	1.089756
C13	H29	1.089756

Total SCF energy

	Value	Units
Total Energy	-1963.54408638	Eh
Nuclear Repulsion	1428.07936121	Eh
Electronic Energy	-3391.62344759	Eh
One Electron Energy	-5547.44895044	Eh
Two Electron Energy	2155.82550285	Eh
Potential Energy	-3922.33758753	Eh
Kinetic Energy	1958.79350115	Eh
Virial Ratio	2.00242526
Dispersion correction	-0.013771459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.43344	-1.44478	-0.01134
y	-8.78690	8.47996	-0.30694
z	-3.16456	2.42287	-0.74170
μ [Debye]			2.04050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.54408638	Eh
Nuclear Repulsion	1428.07936121	Eh
Dispersion correction	-0.013771459	Eh

Report data

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