Fenamiphos_CONF708_octanol

Title:	Fenamiphos_CONF708_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383583
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_CONF708_octanol
S	-4.655376	0.589643	-0.818072
P	2.020815	-0.364514	0.820029
O	0.610098	-0.744807	1.524785
O	1.789087	1.031506	0.087024
O	3.072370	-0.366035	1.864652
N	2.090995	-1.390391	-0.469352
C	3.079214	-1.236407	-1.545642
C	2.601118	-2.027082	-2.752469
C	4.479970	-1.653380	-1.119630
C	-0.604213	-0.459688	0.937458
C	-2.494891	1.031724	0.748547
C	-1.252640	0.716955	1.281484
C	2.267257	2.275972	0.632468
C	-1.186169	-1.346957	0.053276
C	-3.083956	0.136309	-0.160890
C	-2.426158	-1.044129	-0.491707
C	-3.181282	2.305040	1.138435
C	3.629778	2.619801	0.082864
C	-5.053445	-0.763911	-1.934630
H	3.095688	-0.178956	-1.817818
H	1.923076	-2.361061	-0.225486
H	3.286356	-1.898332	-3.590722
H	2.550752	-3.095473	-2.528553
H	1.611214	-1.700766	-3.072939
H	5.184987	-1.537786	-1.944308
H	4.498820	-2.699873	-0.807396
H	4.844646	-1.048510	-0.288710
H	-0.786097	1.399140	1.983116
H	1.529670	3.022945	0.339444
H	2.281618	2.241704	1.723681
H	-0.691931	-2.272623	-0.210490
H	-2.865097	-1.751222	-1.181617
H	-2.581143	2.872393	1.848237
H	-3.363704	2.947326	0.273510
H	-4.150785	2.115480	1.605387
H	3.931144	3.601533	0.451538
H	4.386250	1.900404	0.397946
H	3.620782	2.662960	-1.007031
H	-5.156425	-1.713182	-1.410784
H	-4.325981	-0.859625	-2.739643
H	-6.017407	-0.514059	-2.376502

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	1.762601
S1	C19	1.799241
P2	O5	1.482231
P2	O4	1.593696
P2	N6	1.649197
P2	O3	1.622167
O3	C10	1.378694
O4	C13	1.440434
N6	H21	1.014824
N6	C7	1.469247
C7	C9	1.522324
C7	C8	1.519926
C7	H20	1.092041
C8	H24	1.090455
C8	H23	1.092765
C8	H22	1.090319
C9	H26	1.092242
C9	H27	1.090543
C9	H25	1.091103
C10	C14	1.381194
C10	C12	1.386831
C11	C15	1.405646
C11	C17	1.498159
C11	C12	1.387908
C12	H28	1.084125
C13	H30	1.091845
C13	C18	1.508889
C13	H29	1.089893
C14	C16	1.387906
C14	H31	1.081989
C15	C16	1.391248
C16	H32	1.081029
C17	H33	1.088979
C17	H35	1.092663
C17	H34	1.092659
C18	H37	1.090440
C18	H38	1.090786
C18	H36	1.091119
C19	H40	1.089225
C19	H41	1.089449
C19	H39	1.089098

Solvation input


CPCM Dielectric	-0.03357424Eh
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	-1528.85266503	Eh
Nuclear Repulsion	1832.26295151	Eh
Electronic Energy	-3361.11561654	Eh
One Electron Energy	-5740.56855347	Eh
Two Electron Energy	2379.45293692	Eh
Potential Energy	-3052.54940636	Eh
Kinetic Energy	1523.69674132	Eh
Virial Ratio	2.00338383
Dispersion correction	-0.019381167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.15365	-10.85144	-0.69779
y	1.70967	-1.80507	-0.09540
z	-14.07228	11.91709	-2.15520
μ [Debye]			5.76315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85266503	Eh
Final Single Point Energy	-1528.8720462
CPCM Dielectric	-0.03357424	Eh
Nuclear Repulsion	1832.26295151	Eh
Dispersion correction	-0.019381167	Eh

Report data

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