Fenamiphos_CONF304_octanol

Title:	Fenamiphos_CONF304_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383633
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_CONF304_octanol
S	-4.614200	-1.269964	0.181066
P	1.938307	0.987741	0.160221
O	0.573526	1.465068	-0.585507
O	2.891496	1.876414	-0.761206
O	1.973941	1.253600	1.618290
N	2.223761	-0.580799	-0.212455
C	2.174094	-1.709589	0.717782
C	3.379417	-2.607578	0.485588
C	0.867147	-2.478809	0.591357
C	-0.612119	0.808324	-0.342369
C	-2.422960	-0.526426	-1.223133
C	-1.199690	0.109159	-1.386015
C	4.298354	1.944032	-0.460892
C	-1.228356	0.867704	0.894029
C	-3.052792	-0.465513	0.031851
C	-2.444468	0.224195	1.075223
C	-3.053138	-1.253942	-2.370861
C	4.628645	3.185600	0.329264
C	-5.122721	-0.894019	1.865311
H	2.241076	-1.296817	1.724881
H	2.224499	-0.835144	-1.192992
H	3.380768	-3.440619	1.189717
H	3.371222	-3.027607	-0.523023
H	4.312393	-2.057890	0.615299
H	0.738319	-2.872128	-0.419737
H	0.009396	-1.844782	0.819686
H	0.848123	-3.324403	1.280880
H	-0.703315	0.070980	-2.348752
H	4.626342	1.046120	0.070057
H	4.807331	1.949774	-1.424673
H	-0.785842	1.418774	1.713092
H	-2.909116	0.283448	2.049400
H	-4.018556	-0.818225	-2.639601
H	-2.417948	-1.216856	-3.254613
H	-3.231903	-2.306185	-2.137190
H	5.707156	3.236878	0.483799
H	4.325687	4.088399	-0.201687
H	4.150729	3.180439	1.308811
H	-6.106128	-1.345688	1.990324
H	-5.217586	0.177864	2.033617
H	-4.452506	-1.329106	2.605316

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	1.762782
S1	C19	1.799058
P2	O5	1.482537
P2	O4	1.596038
P2	N6	1.637281
P2	O3	1.626831
O3	C10	1.377020
O4	C13	1.440142
N6	H21	1.012988
N6	C7	1.463549
C7	H20	1.090466
C7	C9	1.521773
C7	C8	1.520889
C8	H24	1.090608
C8	H23	1.092606
C8	H22	1.090760
C9	H25	1.092523
C9	H27	1.091253
C9	H26	1.090808
C10	C14	1.382734
C10	C12	1.386820
C11	C15	1.405483
C11	C17	1.497893
C11	C12	1.388124
C12	H28	1.083840
C13	H29	1.093494
C13	H30	1.089938
C13	C18	1.508287
C14	C16	1.387755
C14	H31	1.081832
C15	C16	1.390820
C16	H32	1.080939
C17	H34	1.088972
C17	H33	1.092750
C17	H35	1.092600
C18	H36	1.090732
C18	H38	1.089928
C18	H37	1.090293
C19	H41	1.089080
C19	H39	1.089368
C19	H40	1.089155

Solvation input


CPCM Dielectric	-0.03061516Eh
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	-1528.85512520	Eh
Nuclear Repulsion	1833.90917187	Eh
Electronic Energy	-3362.76429707	Eh
One Electron Energy	-5744.08138543	Eh
Two Electron Energy	2381.31708836	Eh
Potential Energy	-3052.55900935	Eh
Kinetic Energy	1523.70388415	Eh
Virial Ratio	2.00338074
Dispersion correction	-0.019840030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.99729	-8.59800	0.39928
y	-11.14712	9.65134	-1.49578
z	2.16688	-2.87342	-0.70654
μ [Debye]			4.32552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8551252	Eh
Final Single Point Energy	-1528.87496523
CPCM Dielectric	-0.03061516	Eh
Nuclear Repulsion	1833.90917187	Eh
Dispersion correction	-0.019840030	Eh

Report data

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