Fenthion_CONF11_water

Title:	Fenthion_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383428
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_CONF11_water
S	-4.519403	0.135965	-0.220963
S	2.113974	-0.728451	-1.957885
P	2.468200	-0.090761	-0.190268
O	1.274876	-0.311652	0.886821
O	3.684732	-0.728539	0.614705
O	2.813317	1.459636	-0.145050
C	-1.949236	0.974278	-0.346536
C	-0.068598	-0.211890	0.588103
C	-2.798886	-0.046248	0.112466
C	-0.587103	0.878540	-0.094396
C	-0.898962	-1.221628	1.032483
C	-2.263439	-1.131517	0.799060
C	-2.490555	2.153570	-1.094463
C	-5.252445	-1.301941	0.574813
C	3.825926	-2.149326	0.736747
C	3.005326	2.178007	1.085177
H	0.060420	1.679105	-0.431592
H	-0.493053	-2.072867	1.563635
H	-2.895901	-1.929703	1.161294
H	-1.692930	2.840511	-1.371918
H	-2.997747	1.849111	-2.012850
H	-3.216993	2.710559	-0.498661
H	-5.069246	-1.310301	1.647947
H	-4.908895	-2.235344	0.132112
H	-6.325976	-1.221616	0.411328
H	3.950941	-2.611904	-0.242122
H	2.966933	-2.590986	1.241988
H	4.717352	-2.322661	1.333210
H	3.091933	3.227152	0.816491
H	3.919780	1.859737	1.583739
H	2.157558	2.053877	1.757972

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	1.761975
S1	C14	1.799495
S2	P3	1.912222
P3	O6	1.588987
P3	O5	1.592072
P3	O4	1.622632
O4	C8	1.379894
O5	C15	1.432992
O6	C16	1.437492
C7	C9	1.405013
C7	C10	1.388577
C7	C13	1.497715
C8	C11	1.380778
C8	C10	1.386971
C9	C12	1.391375
C10	H17	1.083463
C11	H18	1.082355
C11	C12	1.387229
C12	H19	1.080890
C13	H22	1.092213
C13	H20	1.088611
C13	H21	1.092416
C14	H24	1.088693
C14	H25	1.088875
C14	H23	1.088691
C15	H27	1.090046
C15	H28	1.086487
C15	H26	1.089859
C16	H29	1.086461
C16	H30	1.089076
C16	H31	1.089391

Solvation input


CPCM Dielectric	-0.02576829Eh
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	-1753.70166096	Eh
Nuclear Repulsion	1538.81931770	Eh
Electronic Energy	-3292.52097866	Eh
One Electron Energy	-5473.06089036	Eh
Two Electron Energy	2180.53991170	Eh
Potential Energy	-3502.51876573	Eh
Kinetic Energy	1748.81710477	Eh
Virial Ratio	2.00279306
Dispersion correction	-0.013586153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.48493	8.23479	-0.25014
y	0.68222	-0.99005	-0.30782
z	7.19752	-4.90704	2.29049
μ [Debye]			5.90860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.70166096	Eh
Final Single Point Energy	-1753.71524712
CPCM Dielectric	-0.02576829	Eh
Nuclear Repulsion	1538.8193177	Eh
Dispersion correction	-0.013586153	Eh

Report data

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