Fenamiphos_CONF5_octanol

Title:	Fenamiphos_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383609
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_CONF5_octanol
S	-4.746173	-0.688534	-0.053194
P	2.170800	0.346939	0.691551
O	0.922261	1.020851	-0.104742
O	3.362025	1.095889	-0.064124
O	2.140853	0.525811	2.161478
N	2.189362	-1.211993	0.208544
C	2.231686	-1.697610	-1.171683
C	1.283519	-2.877280	-1.323927
C	3.650858	-2.062144	-1.582247
C	-0.378935	0.589155	-0.060292
C	-2.219572	-0.628616	0.924037
C	-0.886431	-0.235372	0.935598
C	3.921810	2.332122	0.417561
C	-1.208673	1.037015	-1.073504
C	-3.061527	-0.168700	-0.100217
C	-2.542922	0.662869	-1.087227
C	-2.737071	-1.528363	2.004378
C	3.046716	3.527146	0.128068
C	-5.481615	0.150700	-1.464541
H	1.876982	-0.889832	-1.816076
H	2.494046	-1.878027	0.907164
H	1.284981	-3.241407	-2.352083
H	1.583051	-3.706797	-0.679039
H	0.260670	-2.599742	-1.066477
H	4.321431	-1.206384	-1.501451
H	3.678483	-2.412119	-2.615175
H	4.045220	-2.861355	-0.950383
H	-0.262008	-0.583982	1.748107
H	4.131008	2.250592	1.486012
H	4.877233	2.425489	-0.097271
H	-0.819625	1.680880	-1.852268
H	-3.166457	1.033892	-1.888702
H	-3.129571	-2.463150	1.597018
H	-1.950371	-1.784469	2.712326
H	-3.548131	-1.059618	2.566803
H	2.118206	3.509581	0.699582
H	3.585299	4.433324	0.408657
H	2.803489	3.598966	-0.932285
H	-5.416509	1.234401	-1.377042
H	-6.535029	-0.126990	-1.463102
H	-5.047652	-0.172677	-2.409678

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	1.763653
S1	C19	1.799191
P2	O5	1.481073
P2	O4	1.597181
P2	N6	1.632149
P2	O3	1.626988
O3	C10	1.371659
O4	C13	1.440018
N6	C7	1.463777
N6	H21	1.012178
C7	C8	1.521125
C7	C9	1.521676
C7	H20	1.092503
C8	H22	1.090732
C8	H23	1.092565
C8	H24	1.090655
C9	H25	1.090193
C9	H26	1.090956
C9	H27	1.092480
C10	C14	1.384067
C10	C12	1.388954
C11	C15	1.403391
C11	C12	1.389978
C11	C17	1.498161
C12	H28	1.082407
C13	H29	1.091787
C13	H30	1.089313
C13	C18	1.509198
C14	C16	1.385783
C14	H31	1.082771
C15	C16	1.390916
C16	H32	1.081118
C17	H33	1.092623
C17	H34	1.088888
C17	H35	1.092640
C18	H37	1.090853
C18	H38	1.090260
C18	H36	1.090444
C19	H39	1.089175
C19	H40	1.089401
C19	H41	1.089119

Solvation input


CPCM Dielectric	-0.02873328Eh
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	-1528.85470421	Eh
Nuclear Repulsion	1835.95564830	Eh
Electronic Energy	-3364.81035251	Eh
One Electron Energy	-5748.19404501	Eh
Two Electron Energy	2383.38369250	Eh
Potential Energy	-3052.55135179	Eh
Kinetic Energy	1523.69664758	Eh
Virial Ratio	2.00338523
Dispersion correction	-0.019493198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.84042	-4.72445	0.11597
y	-4.66943	4.32114	-0.34830
z	-9.17847	7.22282	-1.95565
μ [Debye]			5.05769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85470421	Eh
Final Single Point Energy	-1528.87419741
CPCM Dielectric	-0.02873328	Eh
Nuclear Repulsion	1835.9556483	Eh
Dispersion correction	-0.019493198	Eh

Report data

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