Phorate_CONF702_water

Title:	Phorate_CONF702_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/310396
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF702_water
S	0.855135	1.022655	-0.969044
S	3.188728	-0.741723	-0.039972
S	-0.692990	0.450384	2.031006
P	-0.841509	0.464920	0.107864
O	-1.953405	1.442629	-0.505479
O	-1.249249	-0.911667	-0.590760
C	-2.004710	2.838728	-0.150518
C	-2.394467	-1.680080	-0.154728
C	2.229814	0.752115	0.207068
C	2.009562	-2.011567	0.495521
C	-3.378209	3.363864	-0.476793
C	-2.128892	-3.131265	-0.454648
C	2.693915	-3.365725	0.497198
H	-1.236293	3.371407	-0.713998
H	-1.788100	2.957417	0.913521
H	-3.272899	-1.317551	-0.689820
H	-2.559304	-1.529367	0.914009
H	2.906977	1.592897	0.059864
H	1.837176	0.821037	1.222780
H	1.641903	-1.761992	1.491316
H	1.159707	-2.021210	-0.187020
H	-3.613549	3.249910	-1.535004
H	-4.147406	2.862463	0.109868
H	-3.416500	4.426722	-0.240031
H	-2.998725	-3.720337	-0.164413
H	-1.954649	-3.296511	-1.517952
H	-1.269311	-3.502810	0.103812
H	1.985330	-4.132781	0.810115
H	3.056569	-3.635941	-0.494815
H	3.537408	-3.390367	1.186972

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	2.085522
S1	C9	1.829255
S2	C10	1.813750
S2	C9	1.792232
S3	P4	1.928923
P4	O5	1.602628
P4	O6	1.596659
O5	C7	1.441431
O6	C8	1.446412
C7	C11	1.506228
C7	H15	1.092331
C7	H14	1.091660
C8	C12	1.505463
C8	H17	1.091826
C8	H16	1.090593
C9	H19	1.091140
C9	H18	1.089556
C10	C13	1.517263
C10	H20	1.090444
C10	H21	1.090050
C11	H22	1.090037
C11	H23	1.089605
C11	H24	1.089582
C12	H27	1.090322
C12	H26	1.090084
C12	H25	1.089886
C13	H29	1.090241
C13	H28	1.090131
C13	H30	1.089897

Solvation input


CPCM Dielectric	-0.01636529Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1963.55314072	Eh
Nuclear Repulsion	1410.12154783	Eh
Electronic Energy	-3373.67468856	Eh
One Electron Energy	-5511.73149331	Eh
Two Electron Energy	2138.05680475	Eh
Potential Energy	-3922.30536506	Eh
Kinetic Energy	1958.75222434	Eh
Virial Ratio	2.00245101
Dispersion correction	-0.013217182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.98783	6.90187	-1.08595
y	-8.80545	8.89231	0.08686
z	-0.06917	-0.09182	-0.16098
μ [Debye]			2.79916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.55314072	Eh
CPCM Dielectric	-0.01636529	Eh
Nuclear Repulsion	1410.12154783	Eh
Dispersion correction	-0.013217182	Eh

Report data

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