Fenamiphos_CONF270_octanol

Title:	Fenamiphos_CONF270_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383639
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_CONF270_octanol
S	-4.843152	-0.932292	0.447410
P	2.058679	0.518506	0.508991
O	0.833153	0.401556	-0.561015
O	3.145227	1.159714	-0.465618
O	1.722649	1.289474	1.726743
N	2.546350	-1.013914	0.782229
C	2.923160	-1.989299	-0.243519
C	2.277660	-3.330046	0.069430
C	4.435444	-2.102659	-0.365811
C	-0.459899	0.076170	-0.261677
C	-2.747097	0.096128	-1.063239
C	-1.399135	0.387260	-1.236102
C	3.064022	2.542219	-0.870018
C	-0.852410	-0.542669	0.916770
C	-3.149069	-0.507812	0.137295
C	-2.197651	-0.824473	1.099374
C	-3.720703	0.450905	-2.143876
C	3.917227	3.414141	0.017300
C	-5.518592	0.679389	0.925850
H	2.523189	-1.633905	-1.195600
H	2.891110	-1.206302	1.714223
H	2.523074	-4.064377	-0.698828
H	2.629106	-3.721680	1.026775
H	1.191618	-3.243246	0.116731
H	4.879108	-2.448638	0.570572
H	4.886872	-1.142999	-0.618891
H	4.707933	-2.815778	-1.145111
H	-1.067611	0.861411	-2.152558
H	3.417693	2.569860	-1.900320
H	2.027555	2.888114	-0.874878
H	-0.147684	-0.818851	1.688456
H	-2.510173	-1.301109	2.019562
H	-4.293073	1.344204	-1.885134
H	-3.206990	0.656459	-3.082069
H	-4.440648	-0.348683	-2.315540
H	3.557613	3.415834	1.046232
H	4.958446	3.090436	0.012682
H	3.885940	4.441293	-0.348669
H	-5.454872	1.402607	0.114568
H	-5.012179	1.071109	1.806242
H	-6.570590	0.529166	1.168456

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	1.773773
S1	C19	1.811806
P2	O5	1.479942
P2	N6	1.631194
P2	O4	1.594239
P2	O3	1.631105
O3	C10	1.366551
O4	C13	1.442724
N6	C7	1.464760
N6	H21	1.012169
C7	C8	1.520595
C7	C9	1.521450
C7	H20	1.092126
C8	H23	1.092429
C8	H22	1.090729
C8	H24	1.090531
C9	H26	1.090314
C9	H27	1.090916
C9	H25	1.092407
C10	C12	1.388685
C10	C14	1.387719
C11	C12	1.389835
C11	C15	1.402714
C11	C17	1.497181
C12	H28	1.083798
C13	H30	1.092671
C13	H29	1.089665
C13	C18	1.508489
C14	H31	1.080932
C14	C16	1.386518
C15	C16	1.389628
C16	H32	1.082404
C17	H34	1.089201
C17	H33	1.092034
C17	H35	1.089555
C18	H38	1.090850
C18	H37	1.090387
C18	H36	1.089966
C19	H39	1.088707
C19	H41	1.090011
C19	H40	1.088572

Solvation input


CPCM Dielectric	-0.02819433Eh
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	-1528.85277399	Eh
Nuclear Repulsion	1811.19351699	Eh
Electronic Energy	-3340.04629098	Eh
One Electron Energy	-5698.54072300	Eh
Two Electron Energy	2358.49443202	Eh
Potential Energy	-3052.55739828	Eh
Kinetic Energy	1523.70462429	Eh
Virial Ratio	2.00337871
Dispersion correction	-0.019089541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.70145	-7.89545	0.80600
y	-0.66767	0.55735	-0.11032
z	-5.80075	4.58077	-1.21998
μ [Debye]			3.72714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85277399	Eh
Final Single Point Energy	-1528.87186353
CPCM Dielectric	-0.02819433	Eh
Nuclear Repulsion	1811.19351699	Eh
Dispersion correction	-0.019089541	Eh

Report data

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