Phorate_CONF400_water

Title:	Phorate_CONF400_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/310549
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF400_water
S	0.924564	-0.862297	1.081069
S	2.489765	0.110915	-1.372723
S	-1.927398	0.442705	2.051263
P	-0.969747	-0.231501	0.522744
O	-0.779026	0.760799	-0.720559
O	-1.582453	-1.507026	-0.220320
C	-0.370374	2.129934	-0.508317
C	-3.008128	-1.693110	-0.369216
C	1.701830	-1.264697	-0.531970
C	3.890197	0.422662	-0.261932
C	-1.558248	3.055702	-0.575078
C	-3.631708	-0.725753	-1.343926
C	4.985697	-0.620186	-0.343229
H	0.348608	2.347873	-1.295384
H	0.152760	2.229538	0.445931
H	-3.481311	-1.622140	0.611899
H	-3.111998	-2.718090	-0.720064
H	2.424565	-2.049061	-0.304596
H	0.967458	-1.701670	-1.207224
H	4.269607	1.404034	-0.550501
H	3.507167	0.524920	0.756006
H	-1.213187	4.085734	-0.479750
H	-2.079669	2.965620	-1.528116
H	-2.265437	2.861332	0.230318
H	-4.672635	-1.012033	-1.497295
H	-3.626248	0.298995	-0.972282
H	-3.132866	-0.751774	-2.312319
H	4.625902	-1.614257	-0.077097
H	5.409238	-0.670176	-1.345484
H	5.790266	-0.370444	0.350322

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	2.073173
S1	C9	1.835201
S2	C10	1.814457
S2	C9	1.794440
S3	P4	1.925622
P4	O5	1.602135
P4	O6	1.598286
O5	C7	1.444498
O6	C8	1.445457
C7	C11	1.507497
C7	H15	1.092785
C7	H14	1.088075
C8	C12	1.508208
C8	H16	1.091570
C8	H17	1.088332
C9	H18	1.090537
C9	H19	1.089135
C10	C13	1.514682
C10	H21	1.092413
C10	H20	1.091016
C11	H22	1.090468
C11	H23	1.090081
C11	H24	1.089293
C12	H25	1.090416
C12	H26	1.090072
C12	H27	1.089635
C13	H30	1.091199
C13	H28	1.090163
C13	H29	1.089220

Solvation input


CPCM Dielectric	-0.01893265Eh
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	-1963.55309134	Eh
Nuclear Repulsion	1423.25602324	Eh
Electronic Energy	-3386.80911458	Eh
One Electron Energy	-5538.15345249	Eh
Two Electron Energy	2151.34433792	Eh
Potential Energy	-3922.30968039	Eh
Kinetic Energy	1958.75658905	Eh
Virial Ratio	2.00244875
Dispersion correction	-0.013942041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.00206	-3.12662	0.87544
y	4.67685	-4.82364	-0.14678
z	-9.83475	8.54262	-1.29213
μ [Debye]			3.98466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.55309134	Eh
CPCM Dielectric	-0.01893265	Eh
Nuclear Repulsion	1423.25602324	Eh
Dispersion correction	-0.013942041	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License