Fenamiphos_CONF561_octanol

Title:	Fenamiphos_CONF561_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383598
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF561_octanol
S	-4.781722	1.133405	0.514951
P	1.841363	-0.615790	0.272540
O	0.498687	-1.487312	-0.007595
O	1.720822	0.518415	-0.856530
O	1.994118	-0.081968	1.646366
N	2.971267	-1.722467	-0.163806
C	4.359549	-1.632054	0.304010
C	5.153107	-0.563109	-0.434939
C	5.004827	-3.001542	0.171032
C	-0.731949	-0.881277	0.116038
C	-2.677090	0.069025	-0.954503
C	-1.426035	-0.537025	-1.031655
C	1.794508	1.927325	-0.572482
C	-1.263203	-0.640368	1.372110
C	-3.205390	0.342132	0.315245
C	-2.501338	-0.025136	1.457958
C	-3.395184	0.437326	-2.215883
C	0.427200	2.524498	-0.348983
C	-4.307004	2.863637	0.257477
H	4.322265	-1.373692	1.363860
H	2.879850	-2.116704	-1.093679
H	5.172113	-0.761512	-1.508785
H	4.729212	0.431292	-0.283410
H	6.185410	-0.533575	-0.082596
H	5.059140	-3.313457	-0.874922
H	4.445321	-3.757931	0.721996
H	6.022102	-2.983295	0.562926
H	-0.991232	-0.750498	-2.000962
H	2.442355	2.110609	0.286216
H	2.272279	2.375423	-1.443710
H	-0.729345	-0.930709	2.267181
H	-2.925896	0.177666	2.432700
H	-2.976517	-0.090243	-3.071980
H	-4.458549	0.208158	-2.157930
H	-3.310436	1.507082	-2.420576
H	-0.225018	2.368925	-1.208713
H	-0.056018	2.110694	0.537171
H	0.528356	3.600683	-0.198941
H	-3.561928	3.179278	0.985923
H	-5.203561	3.467945	0.394042
H	-3.929080	3.033591	-0.749416

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	C15	1.775054
S1	C19	1.812554
P2	O5	1.481789
P2	O4	1.604914
P2	N6	1.640675
P2	O3	1.625055
O3	C10	1.377327
O4	C13	1.439146
N6	H21	1.014122
N6	C7	1.467772
C7	C9	1.519725
C7	H20	1.091523
C7	C8	1.522637
C8	H23	1.091550
C8	H24	1.091177
C8	H22	1.092186
C9	H26	1.090290
C9	H27	1.090304
C9	H25	1.092822
C10	C14	1.384913
C10	C12	1.384725
C11	C15	1.402123
C11	C12	1.392260
C11	C17	1.497459
C12	H28	1.083596
C13	C18	1.508674
C13	H30	1.089998
C13	H29	1.091174
C14	H31	1.081875
C14	C16	1.385229
C15	C16	1.391534
C16	H32	1.082359
C17	H35	1.092456
C17	H34	1.089322
C17	H33	1.089272
C18	H38	1.091292
C18	H36	1.090288
C18	H37	1.090872
C19	H39	1.088761
C19	H40	1.089795
C19	H41	1.088827

Solvation input


CPCM Dielectric	-0.02834224Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.85024210	Eh
Nuclear Repulsion	1841.23176940	Eh
Electronic Energy	-3370.08201150	Eh
One Electron Energy	-5758.61423397	Eh
Two Electron Energy	2388.53222247	Eh
Potential Energy	-3052.55455725	Eh
Kinetic Energy	1523.70431515	Eh
Virial Ratio	2.00337725
Dispersion correction	-0.020950332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.59663	-12.55362	1.04301
y	8.28852	-7.40659	0.88193
z	-7.89682	5.99282	-1.90400
μ [Debye]			5.95610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8502421	Eh
Final Single Point Energy	-1528.87119244
CPCM Dielectric	-0.02834224	Eh
Nuclear Repulsion	1841.2317694	Eh
Dispersion correction	-0.020950332	Eh

Report data

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