Fenthion_CONF53_water

Title:	Fenthion_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383410
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_CONF53_water
S	-4.252110	1.306951	0.390088
S	4.015296	-1.168758	-0.879380
P	2.432635	-0.394146	-0.132552
O	1.120931	-0.763918	-0.999438
O	1.972494	-0.859843	1.318110
O	2.421406	1.194529	0.032815
C	-2.231688	-0.600422	0.486422
C	-0.134190	-0.275404	-0.658602
C	-2.664894	0.631809	-0.024767
C	-0.955745	-1.042574	0.148747
C	-0.550853	0.944365	-1.159086
C	-1.824486	1.385814	-0.838092
C	-3.092110	-1.445272	1.373835
C	-5.345599	0.312151	-0.657069
C	2.859740	-0.740846	2.438679
C	3.012364	2.044828	-0.957444
H	-0.602451	-1.995108	0.523883
H	0.092745	1.534478	-1.798566
H	-2.168893	2.335158	-1.226205
H	-3.595504	-0.844776	2.131025
H	-3.869480	-1.957624	0.803662
H	-2.501331	-2.209718	1.875901
H	-5.341194	-0.737152	-0.369516
H	-5.073043	0.407599	-1.706064
H	-6.354355	0.700781	-0.522974
H	3.062970	0.304822	2.668066
H	3.798509	-1.262038	2.250772
H	2.356895	-1.201707	3.284151
H	2.844075	3.066795	-0.628567
H	2.548734	1.902407	-1.933917
H	4.083714	1.861277	-1.035121

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	C14	1.811597
S1	C9	1.774028
S2	P3	1.913790
P3	O5	1.591548
P3	O4	1.615175
P3	O6	1.597298
O4	C8	1.389296
O5	C15	1.434239
O6	C16	1.432778
C7	C9	1.402631
C7	C10	1.391960
C7	C13	1.497197
C8	C11	1.382725
C8	C10	1.383949
C9	C12	1.391512
C10	H17	1.082989
C11	H18	1.082306
C11	C12	1.385661
C12	H19	1.081897
C13	H21	1.091744
C13	H22	1.088792
C13	H20	1.089650
C14	H25	1.089313
C14	H24	1.088020
C14	H23	1.088000
C15	H27	1.090063
C15	H28	1.086310
C15	H26	1.089652
C16	H29	1.086691
C16	H30	1.090292
C16	H31	1.089732

Solvation input


CPCM Dielectric	-0.02372054Eh
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	-1753.69829297	Eh
Nuclear Repulsion	1539.56647264	Eh
Electronic Energy	-3293.26476562	Eh
One Electron Energy	-5474.25717294	Eh
Two Electron Energy	2180.99240732	Eh
Potential Energy	-3502.52729350	Eh
Kinetic Energy	1748.82900052	Eh
Virial Ratio	2.00278432
Dispersion correction	-0.014018434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.80020	11.90885	-0.89135
y	2.04115	-1.28713	0.75401
z	4.56517	-4.01758	0.54759
μ [Debye]			3.27774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.69829297	Eh
Final Single Point Energy	-1753.71231141
CPCM Dielectric	-0.02372054	Eh
Nuclear Repulsion	1539.56647264	Eh
Dispersion correction	-0.014018434	Eh

Report data

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