Phorate_CONF398_water

Title:	Phorate_CONF398_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/310552
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF398_water
S	0.649248	-0.515008	-1.482009
S	3.470125	-0.966655	-0.554490
S	-0.387240	0.286986	1.677611
P	-0.889771	-0.094761	-0.146279
O	-1.635590	1.072351	-0.952590
O	-1.894906	-1.319979	-0.350065
C	-1.163200	2.437489	-0.902520
C	-2.940373	-1.617224	0.603875
C	1.779273	-1.567970	-0.498741
C	3.343741	0.455274	0.567018
C	-2.003198	3.260181	0.040588
C	-4.029127	-0.573336	0.631922
C	3.363301	0.072968	2.032565
H	-1.236868	2.810637	-1.922967
H	-0.109141	2.468394	-0.616423
H	-2.494728	-1.747039	1.591680
H	-3.333988	-2.579869	0.283185
H	1.412815	-1.640039	0.525946
H	1.769055	-2.567345	-0.929849
H	4.190309	1.097924	0.322526
H	2.439410	1.012313	0.310467
H	-1.906083	2.914871	1.069254
H	-1.669146	4.297389	0.000602
H	-3.056321	3.237747	-0.239704
H	-4.828307	-0.923300	1.285976
H	-3.678975	0.380773	1.026859
H	-4.455809	-0.408818	-0.357193
H	4.298079	-0.418698	2.299919
H	3.261684	0.965486	2.652491
H	2.540964	-0.594476	2.288593

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	2.080712
S1	C9	1.830984
S2	C10	1.815388
S2	C9	1.795458
S3	P4	1.929985
P4	O5	1.602665
P4	O6	1.597806
O5	C7	1.445428
O6	C8	1.446153
C7	C11	1.507273
C7	H15	1.092633
C7	H14	1.089026
C8	C12	1.508600
C8	H16	1.091426
C8	H17	1.088329
C9	H18	1.090628
C9	H19	1.088443
C10	C13	1.514717
C10	H21	1.092669
C10	H20	1.090620
C11	H23	1.090408
C11	H24	1.090016
C11	H22	1.089415
C12	H25	1.090390
C12	H26	1.090369
C12	H27	1.089712
C13	H29	1.091431
C13	H30	1.089619
C13	H28	1.089506

Solvation input


CPCM Dielectric	-0.01652181Eh
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	-1963.55164146	Eh
Nuclear Repulsion	1423.65133802	Eh
Electronic Energy	-3387.20297948	Eh
One Electron Energy	-5538.82570854	Eh
Two Electron Energy	2151.62272906	Eh
Potential Energy	-3922.30453574	Eh
Kinetic Energy	1958.75289429	Eh
Virial Ratio	2.00244990
Dispersion correction	-0.014216779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.31008	5.45968	-0.85040
y	8.32223	-7.85369	0.46854
z	8.97540	-8.71264	0.26276
μ [Debye]			2.55669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.55164146	Eh
CPCM Dielectric	-0.01652181	Eh
Nuclear Repulsion	1423.65133802	Eh
Dispersion correction	-0.014216779	Eh

Report data

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