Fenthion_CONF54_water

Title:	Fenthion_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383409
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Fenthion_CONF54_water
S	-4.446505	0.624341	-0.680144
S	4.048227	-1.266562	-0.093988
P	2.384673	-0.352282	0.152611
O	1.125061	-1.313902	-0.152950
O	2.022047	0.160231	1.616135
O	2.150267	0.969991	-0.709226
C	-2.281731	-0.315597	0.790665
C	-0.169504	-0.823520	-0.255390
C	-2.773108	0.075109	-0.463264
C	-0.963045	-0.754742	0.876161
C	-0.655807	-0.466050	-1.499462
C	-1.962224	-0.014877	-1.590891
C	-3.118571	-0.263669	2.030575
C	-4.361489	2.295168	0.017929
C	2.921220	1.011019	2.338966
C	2.638918	1.097153	-2.049320
H	-0.564843	-1.066680	1.833683
H	-0.033608	-0.542119	-2.381661
H	-2.355309	0.277116	-2.555597
H	-2.690551	-0.883691	2.816554
H	-3.185669	0.753490	2.420919
H	-4.137047	-0.599986	1.840268
H	-3.615386	2.894581	-0.499336
H	-4.147303	2.280183	1.084360
H	-5.339251	2.751965	-0.129539
H	3.933034	0.604799	2.338124
H	2.556580	1.055019	3.361400
H	2.930505	2.014591	1.915361
H	3.702546	0.867118	-2.101735
H	2.480242	2.131707	-2.340214
H	2.093572	0.443931	-2.729425

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	C9	1.774528
S1	C14	1.812787
S2	P3	1.914192
P3	O4	1.613909
P3	O5	1.592504
P3	O6	1.595655
O4	C8	1.388116
O5	C15	1.433470
O6	C16	1.432062
C7	C9	1.402298
C7	C10	1.392512
C7	C13	1.496788
C8	C10	1.383779
C8	C11	1.382747
C9	C12	1.391824
C10	H17	1.082921
C11	C12	1.385150
C11	H18	1.082217
C12	H19	1.081866
C13	H20	1.088757
C13	H22	1.089321
C13	H21	1.091551
C14	H25	1.089233
C14	H24	1.087831
C14	H23	1.087901
C15	H26	1.090313
C15	H28	1.089350
C15	H27	1.086402
C16	H29	1.089481
C16	H30	1.086324
C16	H31	1.089332

Solvation input


CPCM Dielectric	-0.02402781Eh
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	-1753.69782223	Eh
Nuclear Repulsion	1542.50378111	Eh
Electronic Energy	-3296.20160335	Eh
One Electron Energy	-5479.98611367	Eh
Two Electron Energy	2183.78451032	Eh
Potential Energy	-3502.53187715	Eh
Kinetic Energy	1748.83405492	Eh
Virial Ratio	2.00278115
Dispersion correction	-0.013993896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.30180	9.78581	-0.51599
y	12.47477	-10.19192	2.28285
z	4.50519	-4.14775	0.35744
μ [Debye]			6.01790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.69782223	Eh
Final Single Point Energy	-1753.71181613
CPCM Dielectric	-0.02402781	Eh
Nuclear Repulsion	1542.50378111	Eh
Dispersion correction	-0.013993896	Eh

Report data

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