Phorate_CONF112_gas

Title:	Phorate_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/311475
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF112_gas
S	0.367468	-1.674706	-0.340079
S	2.522013	0.113604	0.934890
S	-1.408881	0.240240	1.854595
P	-0.949670	-0.099184	0.018641
O	-0.265642	1.093603	-0.792820
O	-2.157231	-0.505950	-0.956566
C	-0.657319	2.460071	-0.608613
C	-3.341502	-1.160751	-0.487633
C	1.555656	-1.399679	1.017289
C	3.337314	-0.115779	-0.666885
C	0.546464	3.337865	-0.848877
C	-3.116222	-2.616552	-0.145629
C	4.141911	1.124848	-1.011802
H	-1.041801	2.606087	0.403578
H	-1.461255	2.688262	-1.312420
H	-4.055136	-1.061768	-1.305026
H	-3.738441	-0.621939	0.375935
H	1.013767	-1.380551	1.963395
H	2.198004	-2.281260	1.005713
H	3.982639	-0.994808	-0.625599
H	2.570351	-0.293956	-1.421415
H	0.263524	4.385110	-0.739625
H	1.332297	3.118444	-0.127226
H	0.946865	3.201759	-1.853332
H	-2.463037	-2.729561	0.718882
H	-4.072510	-3.079780	0.098842
H	-2.681241	-3.163563	-0.981536
H	4.907166	1.332323	-0.264215
H	4.641484	0.990437	-1.970843
H	3.498703	2.000544	-1.092135

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	2.084659
S1	C9	1.824795
S2	C10	1.811909
S2	C9	1.797404
S3	P4	1.922709
P4	O6	1.604584
P4	O5	1.596591
O5	C7	1.433380
O6	C8	1.432187
C7	C11	1.509087
C7	H15	1.092579
C7	H14	1.092556
C8	C12	1.512308
C8	H17	1.092533
C8	H16	1.089588
C9	H19	1.090839
C9	H18	1.090471
C10	C13	1.518387
C10	H20	1.091257
C10	H21	1.090548
C11	H22	1.090281
C11	H24	1.089851
C11	H23	1.089247
C12	H26	1.090336
C12	H27	1.089573
C12	H25	1.089404
C13	H28	1.089746
C13	H29	1.089678
C13	H30	1.089501

Total SCF energy

	Value	Units
Total Energy	-1963.54568120	Eh
Nuclear Repulsion	1442.52320439	Eh
Electronic Energy	-3406.06888560	Eh
One Electron Energy	-5576.41645668	Eh
Two Electron Energy	2170.34757109	Eh
Potential Energy	-3922.34540394	Eh
Kinetic Energy	1958.79972274	Eh
Virial Ratio	2.00242289
Dispersion correction	-0.013793698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.39751	-5.36559	0.03192
y	5.23291	-5.33749	-0.10457
z	-7.42640	6.60553	-0.82087
μ [Debye]			2.10490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.5456812	Eh
Nuclear Repulsion	1442.52320439	Eh
Dispersion correction	-0.013793698	Eh

Report data

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