Fenthion_CONF30_water

Title:	Fenthion_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383419
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_CONF30_water
S	-4.455543	0.155390	0.664671
S	4.040123	-0.440928	-1.205503
P	2.403386	-0.172469	-0.249927
O	1.141983	-0.099399	-1.250593
O	1.921447	-1.294327	0.772243
O	2.330932	1.128048	0.675002
C	-2.034871	1.206290	0.067662
C	-0.166854	-0.056132	-0.779790
C	-2.797081	0.025859	0.085896
C	-0.717533	1.146135	-0.368833
C	-0.913908	-1.217159	-0.776008
C	-2.231584	-1.170036	-0.346271
C	-2.619596	2.511941	0.509917
C	-5.066357	-1.534390	0.570442
C	2.802258	-1.765915	1.800787
C	2.845511	2.385289	0.222308
H	-0.128652	2.054776	-0.399728
H	-0.483471	-2.152500	-1.108616
H	-2.803666	-2.086900	-0.349787
H	-1.890449	3.315502	0.422643
H	-3.490870	2.788247	-0.087998
H	-2.946460	2.472918	1.551476
H	-6.089023	-1.503698	0.942906
H	-4.493596	-2.210972	1.202432
H	-5.086800	-1.907823	-0.451814
H	2.918836	-1.017101	2.583192
H	3.780432	-2.023051	1.392996
H	2.345532	-2.657936	2.220062
H	2.710189	3.088586	1.039078
H	2.302065	2.743949	-0.651977
H	3.905814	2.308120	-0.016688

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	1.761322
S1	C14	1.799258
S2	P3	1.914185
P3	O4	1.611772
P3	O5	1.592376
P3	O6	1.597525
O4	C8	1.391611
O5	C15	1.433920
O6	C16	1.431914
C7	C9	1.405245
C7	C10	1.389074
C7	C13	1.497404
C8	C11	1.380611
C8	C10	1.384767
C9	C12	1.391661
C10	H17	1.083219
C11	H18	1.082020
C11	C12	1.386782
C12	H19	1.080708
C13	H20	1.088569
C13	H22	1.092341
C13	H21	1.092230
C14	H24	1.088683
C14	H23	1.088815
C14	H25	1.088521
C15	H27	1.090521
C15	H26	1.089252
C15	H28	1.086320
C16	H31	1.089641
C16	H29	1.086302
C16	H30	1.090112

Solvation input


CPCM Dielectric	-0.02523689Eh
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	-1753.70149094	Eh
Nuclear Repulsion	1539.86056222	Eh
Electronic Energy	-3293.56205316	Eh
One Electron Energy	-5474.98992747	Eh
Two Electron Energy	2181.42787431	Eh
Potential Energy	-3502.53359490	Eh
Kinetic Energy	1748.83210396	Eh
Virial Ratio	2.00278437
Dispersion correction	-0.013403957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.25179	10.08120	-1.17060
y	3.03525	-2.85439	0.18087
z	8.09974	-6.62714	1.47259
μ [Debye]			4.80362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.70149094	Eh
Final Single Point Energy	-1753.7148949
CPCM Dielectric	-0.02523689	Eh
Nuclear Repulsion	1539.86056222	Eh
Dispersion correction	-0.013403957	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License