Fenthion_CONF12_water

Title:	Fenthion_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383427
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_CONF12_water
S	-4.597723	-0.298125	0.155336
S	2.538246	-1.391725	-1.509511
P	2.447722	0.026789	-0.229369
O	1.163333	0.998511	-0.273804
O	2.414470	-0.393548	1.310944
O	3.619125	1.084429	-0.408257
C	-1.962716	-0.904788	0.264037
C	-0.165769	0.643907	-0.176810
C	-2.890518	0.115965	0.008004
C	-0.604166	-0.626397	0.169726
C	-1.078899	1.649846	-0.437167
C	-2.435485	1.383694	-0.341163
C	-2.416390	-2.281784	0.639603
C	-5.437995	1.250318	-0.216472
C	3.220298	-1.466255	1.811706
C	3.722404	2.261488	0.411661
H	0.091434	-1.429607	0.374835
H	-0.738031	2.640570	-0.708747
H	-3.128446	2.187549	-0.545519
H	-1.568780	-2.946131	0.798309
H	-3.007845	-2.273769	1.557873
H	-3.042603	-2.724159	-0.138565
H	-5.178561	2.035022	0.492028
H	-6.502688	1.042655	-0.121796
H	-5.243566	1.587102	-1.233144
H	4.280222	-1.219476	1.757550
H	3.032094	-2.386662	1.260972
H	2.939161	-1.606474	2.851712
H	4.746868	2.611907	0.322942
H	3.511528	2.048621	1.458920
H	3.046031	3.035141	0.052317

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	1.762874
S1	C14	1.800548
S2	P3	1.912888
P3	O4	1.611171
P3	O6	1.588329
P3	O5	1.596982
O4	C8	1.379008
O5	C15	1.432069
O6	C16	1.438193
C7	C10	1.389984
C7	C13	1.497661
C7	C9	1.402963
C8	C10	1.387787
C8	C11	1.383295
C9	C12	1.391441
C10	H17	1.082162
C11	C12	1.385777
C11	H18	1.082350
C12	H19	1.080805
C13	H20	1.088571
C13	H21	1.092293
C13	H22	1.092421
C14	H24	1.088880
C14	H23	1.088595
C14	H25	1.088507
C15	H26	1.089620
C15	H28	1.086422
C15	H27	1.088980
C16	H31	1.088645
C16	H29	1.086366
C16	H30	1.089281

Solvation input


CPCM Dielectric	-0.02539495Eh
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	-1753.70006175	Eh
Nuclear Repulsion	1532.63829850	Eh
Electronic Energy	-3286.33836025	Eh
One Electron Energy	-5460.65111603	Eh
Two Electron Energy	2174.31275578	Eh
Potential Energy	-3502.52118066	Eh
Kinetic Energy	1748.82111891	Eh
Virial Ratio	2.00278985
Dispersion correction	-0.013262379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.24369	8.06720	-0.17650
y	2.46114	-1.03722	1.42392
z	8.23925	-6.39551	1.84374
μ [Debye]			5.93829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.70006175	Eh
Final Single Point Energy	-1753.71332413
CPCM Dielectric	-0.02539495	Eh
Nuclear Repulsion	1532.6382985	Eh
Dispersion correction	-0.013262379	Eh

Report data

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