Fenamiphos_CONF303_octanol

Title:	Fenamiphos_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383634
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_CONF303_octanol
S	-4.735107	0.226196	-0.877567
P	2.044943	-0.104206	0.776958
O	0.638751	-0.019603	1.580232
O	2.011730	1.155232	-0.211236
O	3.147728	-0.133678	1.761398
N	1.940232	-1.414315	-0.210347
C	3.145620	-2.118494	-0.672132
C	3.899960	-1.343515	-1.744149
C	2.736229	-3.497583	-1.160858
C	-0.591333	0.010164	0.961845
C	-2.468813	1.292162	0.149090
C	-1.200832	1.229915	0.710559
C	2.286612	2.489684	0.257701
C	-1.237753	-1.172313	0.653496
C	-3.126437	0.091532	-0.169909
C	-2.502957	-1.125427	0.085863
C	-3.115116	2.619680	-0.101559
C	3.723358	2.864094	-0.010991
C	-5.239078	-1.486272	-1.103533
H	3.794390	-2.241074	0.196928
H	1.202925	-1.389710	-0.906944
H	4.770028	-1.906603	-2.085423
H	3.263967	-1.153089	-2.611400
H	4.259270	-0.382624	-1.371487
H	3.612315	-4.071815	-1.463469
H	2.071490	-3.428501	-2.025530
H	2.220490	-4.056384	-0.379575
H	-0.691320	2.149278	0.974252
H	1.607217	3.144091	-0.288365
H	2.050526	2.589154	1.319866
H	-0.770212	-2.126802	0.858573
H	-2.991130	-2.061079	-0.148100
H	-4.061802	2.715286	0.435053
H	-2.470794	3.436214	0.220946
H	-3.331873	2.770114	-1.161846
H	3.963814	2.779769	-1.071404
H	3.889512	3.900270	0.287022
H	4.414311	2.238627	0.553950
H	-4.591581	-2.016593	-1.800105
H	-6.240351	-1.450211	-1.531117
H	-5.293431	-2.026433	-0.159275

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	1.762593
S1	C19	1.799332
P2	O5	1.478555
P2	O4	1.601192
P2	N6	1.643813
P2	O3	1.621660
O3	C10	1.377097
O4	C13	1.440911
N6	C7	1.470399
N6	H21	1.014630
C7	C9	1.519322
C7	H20	1.091418
C7	C8	1.522774
C8	H24	1.091463
C8	H22	1.091125
C8	H23	1.092187
C9	H27	1.090252
C9	H25	1.090341
C9	H26	1.092844
C10	C12	1.386516
C10	C14	1.382458
C11	C12	1.388127
C11	C15	1.405611
C11	C17	1.497610
C12	H28	1.083681
C13	H29	1.089961
C13	C18	1.508846
C13	H30	1.092623
C14	H31	1.082451
C14	C16	1.387497
C15	C16	1.391092
C16	H32	1.080970
C17	H35	1.092622
C17	H34	1.088985
C17	H33	1.092386
C18	H37	1.090908
C18	H36	1.090599
C18	H38	1.089855
C19	H39	1.088901
C19	H40	1.089347
C19	H41	1.089198

Solvation input


CPCM Dielectric	-0.03241380Eh
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	-1528.85332645	Eh
Nuclear Repulsion	1825.34639259	Eh
Electronic Energy	-3354.19971904	Eh
One Electron Energy	-5726.39606608	Eh
Two Electron Energy	2372.19634704	Eh
Potential Energy	-3052.55557510	Eh
Kinetic Energy	1523.70224866	Eh
Virial Ratio	2.00338063
Dispersion correction	-0.019234305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.56012	-9.82814	-1.26803
y	-2.06587	1.84121	-0.22465
z	-12.35885	10.29744	-2.06141
μ [Debye]			6.17806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85332645	Eh
Final Single Point Energy	-1528.87256075
CPCM Dielectric	-0.0324138	Eh
Nuclear Repulsion	1825.34639259	Eh
Dispersion correction	-0.019234305	Eh

Report data

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