Phorate_CONF696_water

Title:	Phorate_CONF696_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/310401
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF696_water
S	1.222283	1.033628	-0.707889
S	2.191609	-1.364407	0.967905
S	-0.709859	1.394215	2.094488
P	-0.646637	0.941126	0.225215
O	-1.386119	1.926612	-0.801069
O	-1.259360	-0.516708	-0.013089
C	-2.633125	2.574565	-0.464999
C	-1.416189	-1.089563	-1.330542
C	2.281333	0.396772	0.636749
C	3.009189	-1.998567	-0.526583
C	-3.790609	1.614292	-0.335991
C	-0.791206	-2.459946	-1.360723
C	3.021722	-3.514894	-0.504346
H	-2.803739	3.276155	-1.278965
H	-2.496683	3.148585	0.453288
H	-0.968557	-0.450166	-2.094391
H	-2.487264	-1.137417	-1.528908
H	3.294392	0.683989	0.352972
H	2.033883	0.925530	1.557449
H	2.473643	-1.632497	-1.404360
H	4.025752	-1.604235	-0.564840
H	-4.700832	2.191198	-0.170551
H	-3.930172	1.025844	-1.242844
H	-3.677335	0.937050	0.510318
H	-1.213496	-3.112315	-0.596513
H	-0.980287	-2.915998	-2.332590
H	0.286852	-2.405595	-1.216186
H	2.012763	-3.927011	-0.476982
H	3.508103	-3.890090	-1.404607
H	3.570477	-3.901459	0.354190

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	2.090957
S1	C9	1.826260
S2	C10	1.817716
S2	C9	1.794287
S3	P4	1.924440
P4	O5	1.603520
P4	O6	1.599218
O5	C7	1.444926
O6	C8	1.445144
C7	C11	1.509482
C7	H15	1.091497
C7	H14	1.088062
C8	C12	1.506474
C8	H16	1.092094
C8	H17	1.090340
C9	H18	1.090556
C9	H19	1.090186
C10	C13	1.516542
C10	H20	1.091471
C10	H21	1.091037
C11	H22	1.090274
C11	H23	1.090014
C11	H24	1.089829
C12	H26	1.090074
C12	H25	1.089923
C12	H27	1.089061
C13	H28	1.090224
C13	H29	1.089866
C13	H30	1.089793

Solvation input


CPCM Dielectric	-0.02277218Eh
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	-1963.55294141	Eh
Nuclear Repulsion	1434.80802462	Eh
Electronic Energy	-3398.36096603	Eh
One Electron Energy	-5561.37564299	Eh
Two Electron Energy	2163.01467696	Eh
Potential Energy	-3922.29726276	Eh
Kinetic Energy	1958.74432135	Eh
Virial Ratio	2.00245495
Dispersion correction	-0.014530874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.52738	2.50838	-0.01900
y	-13.95079	13.41683	-0.53396
z	-11.34698	8.97816	-2.36882
μ [Debye]			6.17233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.55294141	Eh
CPCM Dielectric	-0.02277218	Eh
Nuclear Repulsion	1434.80802462	Eh
Dispersion correction	-0.014530874	Eh

Report data

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