Fenamiphos_CONF215_octanol

Title:	Fenamiphos_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383646
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_CONF215_octanol
S	-4.321982	-0.743887	-0.824736
P	2.316870	0.516183	0.851217
O	0.902580	1.302010	1.064481
O	2.657447	0.761364	-0.692720
O	3.286874	1.052374	1.831859
N	2.025142	-1.090780	0.946732
C	1.537159	-1.991002	-0.102024
C	0.591588	-3.012829	0.509823
C	2.689803	-2.664656	-0.832887
C	-0.304554	0.804250	0.629742
C	-1.907493	0.438685	-1.142325
C	-0.680393	0.917074	-0.701664
C	3.350016	1.944626	-1.135628
C	-1.160092	0.219590	1.544971
C	-2.777539	-0.154472	-0.211687
C	-2.395724	-0.250464	1.122606
C	-2.281924	0.554470	-2.588225
C	2.563484	3.222738	-0.963329
C	-5.147123	-1.377073	0.643518
H	0.972360	-1.392142	-0.818182
H	2.494386	-1.549602	1.719648
H	1.108385	-3.634106	1.245278
H	-0.249551	-2.527162	1.005395
H	0.191461	-3.674557	-0.259477
H	2.316595	-3.325360	-1.617048
H	3.287884	-3.268558	-0.146061
H	3.349566	-1.932643	-1.299020
H	-0.013588	1.384360	-1.415924
H	4.311108	2.011376	-0.621524
H	3.553197	1.766096	-2.190832
H	-0.873631	0.131387	2.585295
H	-3.048955	-0.701371	1.856645
H	-3.200435	1.130384	-2.725009
H	-1.496300	1.047530	-3.158713
H	-2.450191	-0.426000	-3.040418
H	1.590885	3.172903	-1.453712
H	2.414847	3.487854	0.083464
H	3.125256	4.035643	-1.425788
H	-4.608247	-2.210502	1.092061
H	-6.116798	-1.742911	0.307477
H	-5.317261	-0.599674	1.387023

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	1.763106
S1	C19	1.799320
P2	O4	1.599952
P2	N6	1.636019
P2	O5	1.479888
P2	O3	1.631938
O3	C10	1.376203
O4	C13	1.440808
N6	C7	1.465748
N6	H21	1.013956
C7	C8	1.520721
C7	C9	1.522025
C7	H20	1.091107
C8	H22	1.092684
C8	H23	1.090403
C8	H24	1.090783
C9	H27	1.090142
C9	H26	1.092762
C9	H25	1.091202
C10	C12	1.388030
C10	C14	1.382540
C11	C15	1.405312
C11	C12	1.388817
C11	C17	1.498076
C12	H28	1.083122
C13	C18	1.510593
C13	H30	1.089317
C13	H29	1.091996
C14	H31	1.082642
C14	C16	1.387851
C15	C16	1.391163
C16	H32	1.081130
C17	H34	1.088931
C17	H33	1.092726
C17	H35	1.092755
C18	H37	1.090025
C18	H38	1.090995
C18	H36	1.090371
C19	H40	1.089509
C19	H41	1.089080
C19	H39	1.089120

Solvation input


CPCM Dielectric	-0.03135485Eh
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	-1528.85082192	Eh
Nuclear Repulsion	1874.41392994	Eh
Electronic Energy	-3403.26475185	Eh
One Electron Energy	-5824.60881601	Eh
Two Electron Energy	2421.34406415	Eh
Potential Energy	-3052.52827529	Eh
Kinetic Energy	1523.67745337	Eh
Virial Ratio	2.00339532
Dispersion correction	-0.021560164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66070	-0.54591	-1.20662
y	-8.77701	7.38386	-1.39315
z	-9.08563	7.87937	-1.20626
μ [Debye]			5.59880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85082192	Eh
Final Single Point Energy	-1528.87238208
CPCM Dielectric	-0.03135485	Eh
Nuclear Repulsion	1874.41392994	Eh
Dispersion correction	-0.021560164	Eh

Report data

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