Fenthion_CONF39_water

Title:	Fenthion_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383415
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_CONF39_water
S	-4.417042	-0.886986	-0.344872
S	2.499234	-1.705767	-0.573218
P	2.425409	0.082622	0.110487
O	1.193826	1.000980	-0.394344
O	2.288740	0.252447	1.686764
O	3.650300	1.042743	-0.219543
C	-2.232766	0.418413	0.771363
C	-0.111257	0.538266	-0.370055
C	-2.746261	-0.289766	-0.324471
C	-0.903065	0.828654	0.727903
C	-0.607321	-0.168411	-1.449958
C	-1.931147	-0.576492	-1.415265
C	-3.066144	0.744873	1.971347
C	-5.324131	0.624629	-0.763414
C	3.023348	-0.582637	2.591538
C	4.217893	1.104351	-1.534245
H	-0.486610	1.384657	1.558851
H	0.018666	-0.389682	-2.303419
H	-2.337379	-1.126459	-2.253677
H	-2.448307	1.127461	2.781971
H	-3.812847	1.506687	1.742083
H	-3.605093	-0.129675	2.333920
H	-5.243489	1.376605	0.018941
H	-6.372796	0.349531	-0.868476
H	-4.976305	1.037520	-1.707953
H	2.833302	-1.636492	2.393288
H	2.675265	-0.336119	3.590328
H	4.092195	-0.384634	2.523337
H	3.496193	1.487584	-2.254727
H	4.569372	0.124542	-1.854999
H	5.060973	1.786677	-1.475168

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	1.774429
S1	C14	1.811896
S2	P3	1.916047
P3	O4	1.617106
P3	O5	1.591279
P3	O6	1.590946
O4	C8	1.384896
O5	C15	1.433747
O6	C16	1.433317
C7	C10	1.392225
C7	C13	1.497016
C7	C9	1.402158
C8	C10	1.384484
C8	C11	1.382629
C9	C12	1.391565
C10	H17	1.083074
C11	C12	1.385730
C11	H18	1.081303
C12	H19	1.081861
C13	H20	1.088672
C13	H21	1.091095
C13	H22	1.089385
C14	H23	1.088141
C14	H25	1.087941
C14	H24	1.089227
C15	H26	1.089050
C15	H28	1.089170
C15	H27	1.086054
C16	H30	1.089241
C16	H31	1.086206
C16	H29	1.089409

Solvation input


CPCM Dielectric	-0.02109454Eh
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	-1753.69809137	Eh
Nuclear Repulsion	1534.63673369	Eh
Electronic Energy	-3288.33482507	Eh
One Electron Energy	-5464.82495832	Eh
Two Electron Energy	2176.49013325	Eh
Potential Energy	-3502.54273201	Eh
Kinetic Energy	1748.84464063	Eh
Virial Ratio	2.00277523
Dispersion correction	-0.013489900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37024	8.67135	0.30111
y	6.10906	-4.66909	1.43997
z	4.00760	-3.63598	0.37162
μ [Debye]			3.85673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.69809137	Eh
Final Single Point Energy	-1753.71158127
CPCM Dielectric	-0.02109454	Eh
Nuclear Repulsion	1534.63673369	Eh
Dispersion correction	-0.013489900	Eh

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