Fenamiphos_CONF126_octanol

Title:	Fenamiphos_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383661
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_CONF126_octanol
S	-4.516094	-0.457108	-0.791795
P	2.381450	0.381835	0.400756
O	0.955915	0.844845	1.053332
O	2.546087	1.305454	-0.891856
O	3.408699	0.527353	1.455978
N	2.247763	-1.106386	-0.270174
C	2.427564	-2.342708	0.500466
C	2.855453	-3.446471	-0.452910
C	1.181118	-2.728582	1.285161
C	-0.295960	0.528013	0.594699
C	-1.932390	0.261960	-1.165905
C	-0.642730	0.571259	-0.749272
C	3.101994	2.633418	-0.808023
C	-1.246397	0.182406	1.540061
C	-2.894798	-0.086267	-0.205555
C	-2.538847	-0.117689	1.139077
C	-2.275146	0.311484	-2.623428
C	2.253701	3.607420	-0.024671
C	-5.451239	-0.763409	0.714192
H	3.243319	-2.163828	1.204070
H	1.664923	-1.205812	-1.092883
H	3.052466	-4.368791	0.094480
H	2.074408	-3.658689	-1.187433
H	3.763763	-3.175496	-0.991820
H	1.341015	-3.664523	1.823936
H	0.324143	-2.866598	0.621903
H	0.921045	-1.968297	2.023495
H	0.081106	0.862982	-1.500181
H	4.109272	2.574603	-0.390962
H	3.192157	2.957375	-1.843654
H	-0.983675	0.147548	2.589769
H	-3.259956	-0.382018	1.900133
H	-2.624876	-0.656402	-2.990564
H	-3.067300	1.035775	-2.828141
H	-1.409000	0.594486	-3.219997
H	1.230947	3.650781	-0.399856
H	2.228740	3.378906	1.040797
H	2.686481	4.603243	-0.131350
H	-5.470212	0.106740	1.369127
H	-5.084312	-1.631771	1.259401
H	-6.472172	-0.969603	0.395083

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	C19	1.798976
S1	C15	1.763463
P2	O3	1.634743
P2	O5	1.479834
P2	O4	1.597192
P2	N6	1.637932
O3	C10	1.370371
O4	C13	1.442064
N6	H21	1.013133
N6	C7	1.467892
C7	H20	1.092022
C7	C9	1.522587
C7	C8	1.519970
C8	H22	1.090470
C8	H24	1.090357
C8	H23	1.092974
C9	H25	1.091710
C9	H27	1.091242
C9	H26	1.092413
C10	C12	1.388660
C10	C14	1.384371
C11	C12	1.390134
C11	C17	1.498101
C11	C15	1.403483
C12	H28	1.083007
C13	H29	1.091791
C13	H30	1.088857
C13	C18	1.510603
C14	H31	1.082647
C14	C16	1.386100
C15	C16	1.391303
C16	H32	1.081237
C17	H35	1.089125
C17	H34	1.092709
C17	H33	1.092659
C18	H38	1.091028
C18	H37	1.089983
C18	H36	1.090261
C19	H39	1.089247
C19	H40	1.089009
C19	H41	1.089335

Solvation input


CPCM Dielectric	-0.03142763Eh
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	-1528.85199123	Eh
Nuclear Repulsion	1848.93306209	Eh
Electronic Energy	-3377.78505333	Eh
One Electron Energy	-5773.60165452	Eh
Two Electron Energy	2395.81660119	Eh
Potential Energy	-3052.52888158	Eh
Kinetic Energy	1523.67689035	Eh
Virial Ratio	2.00339646
Dispersion correction	-0.020228737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89353	-0.69412	-1.58765
y	-6.73703	6.17602	-0.56101
z	-2.67380	1.61367	-1.06013
μ [Debye]			5.05763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85199123	Eh
Final Single Point Energy	-1528.87221997
CPCM Dielectric	-0.03142763	Eh
Nuclear Repulsion	1848.93306209	Eh
Dispersion correction	-0.020228737	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License