Fenamiphos_CONF80_octanol

Title:	Fenamiphos_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383575
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_CONF80_octanol
S	-4.965803	0.933396	0.381741
P	1.928610	-0.413334	0.190238
O	0.591476	-0.845276	-0.626658
O	1.770934	1.170066	0.091155
O	2.025869	-0.986335	1.552778
N	3.182433	-0.813400	-0.783606
C	3.897614	-2.089324	-0.688478
C	5.299396	-1.909049	-1.245558
C	3.153109	-3.215209	-1.390398
C	-0.686474	-0.417903	-0.358414
C	-2.423204	0.369701	1.124366
C	-1.115643	-0.047454	0.909030
C	2.642233	2.048731	0.826320
C	-1.568703	-0.386168	-1.423465
C	-3.318560	0.400863	0.043819
C	-2.879731	0.015647	-1.218291
C	-2.859049	0.772489	2.499517
C	1.832867	3.207151	1.348977
C	-5.795128	0.764702	-1.205927
H	3.980003	-2.329267	0.372953
H	3.182518	-0.404884	-1.711243
H	5.838529	-1.123270	-0.715717
H	5.869729	-2.832913	-1.147018
H	5.273597	-1.648492	-2.306338
H	3.015295	-2.991311	-2.450515
H	2.168832	-3.379592	-0.949466
H	3.706838	-4.152122	-1.316328
H	-0.444234	-0.087101	1.757458
H	3.120722	1.516777	1.651747
H	3.428032	2.390181	0.151190
H	-1.240390	-0.675164	-2.413847
H	-3.547504	0.027365	-2.068423
H	-2.040544	0.685666	3.212498
H	-3.208812	1.807277	2.524164
H	-3.679942	0.149375	2.862331
H	1.357806	3.762520	0.539763
H	1.060971	2.871477	2.041750
H	2.488536	3.894250	1.884089
H	-6.829035	1.063778	-1.037856
H	-5.793762	-0.264629	-1.561637
H	-5.371991	1.420875	-1.965019

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	1.763857
S1	C19	1.799146
P2	O5	1.481319
P2	O4	1.594313
P2	N6	1.637222
P2	O3	1.625368
O3	C10	1.373957
O4	C13	1.439334
N6	H21	1.013605
N6	C7	1.465781
C7	H20	1.091328
C7	C8	1.519154
C7	C9	1.521380
C8	H23	1.090190
C8	H24	1.092616
C8	H22	1.090341
C9	H27	1.090829
C9	H25	1.092232
C9	H26	1.090983
C10	C12	1.388464
C10	C14	1.383354
C11	C17	1.497745
C11	C15	1.403644
C11	C12	1.389282
C12	H28	1.082678
C13	H29	1.092363
C13	C18	1.506712
C13	H30	1.090811
C14	C16	1.386487
C14	H31	1.082666
C15	C16	1.390642
C16	H32	1.081102
C17	H33	1.088958
C17	H34	1.092579
C17	H35	1.092598
C18	H36	1.090388
C18	H38	1.090115
C18	H37	1.090154
C19	H41	1.088958
C19	H39	1.089338
C19	H40	1.089061

Solvation input


CPCM Dielectric	-0.02982603Eh
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	-1528.85526367	Eh
Nuclear Repulsion	1805.88650065	Eh
Electronic Energy	-3334.74176432	Eh
One Electron Energy	-5688.31539577	Eh
Two Electron Energy	2353.57363146	Eh
Potential Energy	-3052.56554408	Eh
Kinetic Energy	1523.71028041	Eh
Virial Ratio	2.00337662
Dispersion correction	-0.018001439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.25799	-10.68281	0.57518
y	0.76359	0.05378	0.81737
z	-3.39592	1.50928	-1.88664
μ [Debye]			5.42681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85526367	Eh
Final Single Point Energy	-1528.87326511
CPCM Dielectric	-0.02982603	Eh
Nuclear Repulsion	1805.88650065	Eh
Dispersion correction	-0.018001439	Eh

Report data

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