Fenamiphos_CONF783_octanol

Title:	Fenamiphos_CONF783_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383577
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_CONF783_octanol
S	-4.453240	-0.881120	-0.266196
P	2.258637	0.473035	0.871898
O	0.855989	1.072393	1.460776
O	2.341025	1.088645	-0.598256
O	3.320429	0.847222	1.829791
N	2.087597	-1.126058	0.589577
C	1.504896	-1.792471	-0.578890
C	0.772714	-3.047501	-0.130514
C	2.565766	-2.115915	-1.622004
C	-0.370264	0.625618	1.039022
C	-2.234658	0.777328	-0.492319
C	-0.980645	1.204237	-0.063485
C	2.491883	2.504820	-0.816086
C	-1.001190	-0.379618	1.752648
C	-2.859501	-0.262554	0.210139
C	-2.245467	-0.815578	1.329324
C	-2.863869	1.425044	-1.687454
C	3.936088	2.851635	-1.079950
C	-3.981289	-2.004130	-1.609404
H	0.772683	-1.113169	-1.019547
H	2.632117	-1.722862	1.198703
H	0.310792	-3.544443	-0.984250
H	1.459942	-3.759210	0.333630
H	-0.013199	-2.816439	0.588405
H	2.116710	-2.597570	-2.492171
H	3.316450	-2.797455	-1.215723
H	3.077617	-1.217244	-1.965903
H	-0.484382	2.010240	-0.590815
H	1.870634	2.742791	-1.679287
H	2.104216	3.075697	0.030915
H	-0.528595	-0.816015	2.623045
H	-2.744806	-1.606741	1.873640
H	-3.914320	1.657509	-1.513720
H	-2.347720	2.349171	-1.946223
H	-2.821988	0.772590	-2.562494
H	4.013034	3.909709	-1.332167
H	4.560209	2.669109	-0.205548
H	4.335228	2.280322	-1.918457
H	-4.890312	-2.494214	-1.957904
H	-3.290089	-2.767099	-1.255354
H	-3.537403	-1.468329	-2.446632

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	C19	1.813311
S1	C15	1.774690
P2	O5	1.478167
P2	N6	1.632807
P2	O4	1.595969
P2	O3	1.635062
O3	C10	1.371561
O4	C13	1.440750
N6	H21	1.011786
N6	C7	1.465934
C7	H20	1.091680
C7	C8	1.520602
C7	C9	1.522547
C8	H23	1.092814
C8	H24	1.089905
C8	H22	1.090499
C9	H27	1.089893
C9	H26	1.092285
C9	H25	1.091253
C10	C14	1.384857
C10	C12	1.386682
C11	C12	1.392372
C11	C15	1.401867
C11	C17	1.497929
C12	H28	1.083510
C13	H30	1.092519
C13	C18	1.508520
C13	H29	1.089815
C14	H31	1.082303
C14	C16	1.384734
C15	C16	1.391204
C16	H32	1.082385
C17	H35	1.092312
C17	H33	1.089803
C17	H34	1.089671
C18	H36	1.090438
C18	H38	1.090323
C18	H37	1.089689
C19	H41	1.088608
C19	H39	1.089935
C19	H40	1.088683

Solvation input


CPCM Dielectric	-0.03168291Eh
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	-1528.85006200	Eh
Nuclear Repulsion	1872.74339039	Eh
Electronic Energy	-3401.59345238	Eh
One Electron Energy	-5820.73407589	Eh
Two Electron Energy	2419.14062350	Eh
Potential Energy	-3052.55478611	Eh
Kinetic Energy	1523.70472411	Eh
Virial Ratio	2.00337686
Dispersion correction	-0.021928552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.61659	-4.28048	-0.66389
y	-7.10460	6.11172	-0.99289
z	-18.42959	16.03082	-2.39877
μ [Debye]			6.81119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.850062	Eh
Final Single Point Energy	-1528.87199055
CPCM Dielectric	-0.03168291	Eh
Nuclear Repulsion	1872.74339039	Eh
Dispersion correction	-0.021928552	Eh

Report data

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