Phorate_CONF398_gas

Title:	Phorate_CONF398_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/311296
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF398_gas
S	0.650356	-0.545884	-1.475545
S	3.464304	-1.014906	-0.532056
S	-0.427486	0.223548	1.673193
P	-0.906139	-0.122010	-0.163413
O	-1.614902	1.077033	-0.958879
O	-1.933691	-1.320798	-0.400360
C	-1.120061	2.419607	-0.853721
C	-2.962282	-1.635644	0.549513
C	1.761231	-1.579633	-0.451086
C	3.352802	0.460432	0.517985
C	-1.991189	3.239811	0.068116
C	-4.033989	-0.572489	0.639940
C	3.361383	0.153276	2.003004
H	-1.127586	2.821589	-1.867003
H	-0.083051	2.423407	-0.506680
H	-2.508563	-1.808355	1.528208
H	-3.379549	-2.578204	0.197661
H	1.392388	-1.594065	0.575453
H	1.736006	-2.595066	-0.841666
H	4.208704	1.077126	0.240894
H	2.455497	1.014448	0.232377
H	-1.944002	2.862086	1.088335
H	-1.647519	4.274668	0.074149
H	-3.029787	3.233687	-0.261247
H	-4.842687	-0.931496	1.277332
H	-3.651846	0.347354	1.081509
H	-4.451906	-0.341661	-0.339047
H	4.272183	-0.368549	2.292836
H	3.297842	1.077324	2.579511
H	2.508212	-0.459706	2.289810

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	2.079432
S1	C9	1.830900
S2	C10	1.814288
S2	C9	1.796088
S3	P4	1.929155
P4	O5	1.604000
P4	O6	1.596590
O5	C7	1.434723
O6	C8	1.435056
C7	C11	1.510424
C7	H15	1.093545
C7	H14	1.090131
C8	C12	1.512293
C8	H16	1.092490
C8	H17	1.089188
C9	H18	1.090888
C9	H19	1.088252
C10	C13	1.516476
C10	H21	1.092548
C10	H20	1.090715
C11	H23	1.090447
C11	H24	1.089589
C11	H22	1.088921
C12	H25	1.090480
C12	H26	1.089554
C12	H27	1.089198
C13	H29	1.090992
C13	H30	1.088993
C13	H28	1.088972

Total SCF energy

	Value	Units
Total Energy	-1963.54630320	Eh
Nuclear Repulsion	1425.16531413	Eh
Electronic Energy	-3388.71161733	Eh
One Electron Energy	-5541.35059439	Eh
Two Electron Energy	2152.63897706	Eh
Potential Energy	-3922.33375669	Eh
Kinetic Energy	1958.78745350	Eh
Virial Ratio	2.00242949
Dispersion correction	-0.014193718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.12356	5.41769	-0.70587
y	8.77748	-8.38822	0.38926
z	9.07229	-8.92355	0.14873
μ [Debye]			2.08350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.5463032	Eh
Nuclear Repulsion	1425.16531413	Eh
Dispersion correction	-0.014193718	Eh

Report data

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