Fenamiphos_CONF325_octanol

Title:	Fenamiphos_CONF325_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383628
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_CONF325_octanol
S	-5.086375	0.243372	0.046540
P	1.967643	-0.360922	0.606453
O	0.692653	-1.015270	-0.160166
O	2.026121	1.031976	-0.174515
O	1.836796	-0.292929	2.078780
N	3.247435	-1.240455	0.100908
C	3.592992	-1.528289	-1.293503
C	3.107687	-2.909412	-1.709831
C	5.094424	-1.382859	-1.485805
C	-0.621805	-0.653551	-0.063352
C	-2.424655	0.799865	0.636460
C	-1.067150	0.486614	0.590327
C	2.980911	2.034877	0.225006
C	-1.529194	-1.509626	-0.672287
C	-3.338132	-0.055259	0.008090
C	-2.876461	-1.202489	-0.632351
C	-2.847831	2.054886	1.336028
C	2.368306	3.033084	1.176466
C	-5.245681	1.546838	-1.201650
H	3.095034	-0.780573	-1.914565
H	3.611334	-1.900616	0.777047
H	3.351157	-3.104226	-2.755169
H	3.582819	-3.687983	-1.108453
H	2.028075	-3.006866	-1.595722
H	5.432115	-0.377434	-1.232352
H	5.370495	-1.577515	-2.522855
H	5.640713	-2.091931	-0.859240
H	-0.377219	1.159580	1.082036
H	3.866559	1.568789	0.665226
H	3.298282	2.522320	-0.696578
H	-1.182241	-2.403441	-1.175085
H	-3.583966	-1.866857	-1.111470
H	-2.949737	2.882081	0.629648
H	-3.809330	1.937797	1.834368
H	-2.109784	2.356404	2.078454
H	1.489097	3.510742	0.743164
H	2.086396	2.572751	2.123073
H	3.097893	3.815078	1.391334
H	-4.697830	2.444806	-0.920743
H	-6.303494	1.799666	-1.272035
H	-4.906216	1.201301	-2.176553

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	1.773982
S1	C19	1.811734
P2	O5	1.479693
P2	O4	1.597966
P2	N6	1.633102
P2	O3	1.625262
O3	C10	1.366753
O4	C13	1.441198
N6	C7	1.465142
N6	H21	1.012620
C7	H20	1.092135
C7	C9	1.520667
C7	C8	1.521956
C8	H22	1.090854
C8	H24	1.089991
C8	H23	1.092510
C9	H26	1.090678
C9	H27	1.092611
C9	H25	1.090483
C10	C12	1.387662
C10	C14	1.388172
C11	C12	1.393942
C11	C15	1.400188
C11	C17	1.497849
C12	H28	1.081973
C13	H30	1.089790
C13	C18	1.508966
C13	H29	1.093345
C14	H31	1.082630
C14	C16	1.382410
C15	C16	1.392638
C16	H32	1.082360
C17	H33	1.092524
C17	H35	1.089414
C17	H34	1.089281
C18	H38	1.090862
C18	H37	1.089699
C18	H36	1.090374
C19	H41	1.088608
C19	H40	1.089883
C19	H39	1.088759

Solvation input


CPCM Dielectric	-0.02898763Eh
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	-1528.85268927	Eh
Nuclear Repulsion	1816.00580208	Eh
Electronic Energy	-3344.85849135	Eh
One Electron Energy	-5708.12089513	Eh
Two Electron Energy	2363.26240377	Eh
Potential Energy	-3052.55214624	Eh
Kinetic Energy	1523.69945697	Eh
Virial Ratio	2.00338205
Dispersion correction	-0.019489743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.59848	-11.94928	1.64920
y	7.47002	-6.72519	0.74483
z	-8.32719	6.37045	-1.95674
μ [Debye]			6.77448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85268927	Eh
Final Single Point Energy	-1528.87217901
CPCM Dielectric	-0.02898763	Eh
Nuclear Repulsion	1816.00580208	Eh
Dispersion correction	-0.019489743	Eh

Report data

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