Fenthion_CONF24_water

Title:	Fenthion_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383422
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_CONF24_water
S	-4.481652	-0.236907	0.247196
S	2.497541	-1.971687	-0.761883
P	2.425740	-0.147207	-0.184874
O	1.252794	0.780497	-0.795295
O	2.188426	0.096839	1.375492
O	3.715114	0.680195	-0.609810
C	-2.079262	0.909348	0.731923
C	-0.085594	0.503407	-0.559472
C	-2.777048	0.025352	-0.109647
C	-0.730272	1.133227	0.492616
C	-0.766635	-0.358389	-1.395603
C	-2.115564	-0.591107	-1.167330
C	-2.763300	1.598964	1.871841
C	-4.995482	-1.424608	-1.002378
C	2.820540	-0.713146	2.373125
C	3.858264	2.082261	-0.320580
H	-0.183503	1.816209	1.131114
H	-0.263813	-0.839892	-2.223397
H	-2.636312	-1.267029	-1.830737
H	-3.173388	0.883234	2.587837
H	-2.070475	2.244443	2.408837
H	-3.594489	2.219119	1.528859
H	-4.447685	-2.362109	-0.922945
H	-4.903733	-1.024848	-2.010923
H	-6.048145	-1.626723	-0.809744
H	3.895029	-0.526671	2.402182
H	2.639209	-1.773160	2.190922
H	2.380406	-0.430429	3.326929
H	3.262263	2.679072	-1.009336
H	4.909236	2.320803	-0.459089
H	3.575556	2.315626	0.705699

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	1.761190
S1	C14	1.798914
S2	P3	1.914895
P3	O5	1.597066
P3	O4	1.615256
P3	O6	1.589858
O4	C8	1.386966
O5	C15	1.432102
O6	C16	1.438727
C7	C10	1.388223
C7	C9	1.405914
C7	C13	1.497629
C8	C10	1.385342
C8	C11	1.380443
C9	C12	1.391501
C10	H17	1.083098
C11	H18	1.081627
C11	C12	1.387759
C12	H19	1.080814
C13	H22	1.092293
C13	H21	1.088584
C13	H20	1.092287
C14	H23	1.088715
C14	H25	1.089063
C14	H24	1.088756
C15	H27	1.090738
C15	H26	1.090937
C15	H28	1.087837
C16	H30	1.086568
C16	H31	1.089785
C16	H29	1.088938

Solvation input


CPCM Dielectric	-0.02490481Eh
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	-1753.70130400	Eh
Nuclear Repulsion	1538.31233208	Eh
Electronic Energy	-3292.01363608	Eh
One Electron Energy	-5472.14273060	Eh
Two Electron Energy	2180.12909452	Eh
Potential Energy	-3502.51544469	Eh
Kinetic Energy	1748.81414068	Eh
Virial Ratio	2.00279456
Dispersion correction	-0.013361306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.42190	8.13922	-0.28268
y	4.92736	-3.70233	1.22503
z	6.98179	-5.88994	1.09185
μ [Debye]			4.23249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.701304	Eh
Final Single Point Energy	-1753.71466531
CPCM Dielectric	-0.02490481	Eh
Nuclear Repulsion	1538.31233208	Eh
Dispersion correction	-0.013361306	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License