Fenamiphos_CONF18_octanol

Title:	Fenamiphos_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383654
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_CONF18_octanol
S	-4.686954	-0.759988	-0.067049
P	2.175543	0.613419	0.740691
O	0.963992	0.979778	-0.282183
O	3.401289	1.010422	-0.201550
O	2.123875	1.306950	2.048722
N	2.156900	-1.014375	0.845929
C	2.214782	-1.954866	-0.273919
C	1.172482	-3.044165	-0.076381
C	3.615736	-2.527607	-0.432971
C	-0.333383	0.554024	-0.140831
C	-2.372221	-0.060871	-1.290109
C	-1.043789	0.338330	-1.313908
C	3.949049	2.340888	-0.256504
C	-0.946926	0.362683	1.084752
C	-2.995932	-0.259223	-0.046537
C	-2.272730	-0.048615	1.121239
C	-3.116579	-0.274353	-2.572293
C	3.044014	3.338285	-0.940295
C	-5.111122	-0.871581	1.677836
H	1.962489	-1.402092	-1.181927
H	2.406802	-1.397518	1.748533
H	1.182917	-3.745155	-0.911910
H	1.368411	-3.612039	0.836049
H	0.169468	-2.621405	-0.003585
H	3.659867	-3.216345	-1.277920
H	3.915897	-3.079851	0.460674
H	4.348962	-1.739162	-0.604866
H	-0.551416	0.490521	-2.267456
H	4.202165	2.674697	0.751925
H	4.880864	2.232496	-0.810140
H	-0.425390	0.539014	2.016115
H	-2.729226	-0.192720	2.090559
H	-3.985657	0.383318	-2.648667
H	-2.479416	-0.078737	-3.433461
H	-3.484027	-1.299678	-2.660965
H	2.740617	2.995772	-1.929914
H	2.150940	3.560831	-0.356084
H	3.590848	4.273910	-1.066965
H	-4.523647	-1.627817	2.196471
H	-6.157807	-1.171566	1.713476
H	-5.016154	0.087019	2.186261

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	1.763729
S1	C19	1.799165
P2	O5	1.481418
P2	O4	1.596209
P2	N6	1.631299
P2	O3	1.627374
O3	C10	1.372745
O4	C13	1.439861
N6	C7	1.463534
N6	H21	1.011901
C7	C8	1.520521
C7	C9	1.521842
C7	H20	1.092561
C8	H23	1.092427
C8	H22	1.090690
C8	H24	1.090900
C9	H27	1.090327
C9	H25	1.090984
C9	H26	1.092553
C10	C14	1.383871
C10	C12	1.388276
C11	C12	1.387321
C11	C17	1.497878
C11	C15	1.405287
C12	H28	1.083904
C13	H29	1.091982
C13	H30	1.089285
C13	C18	1.510450
C14	H31	1.081910
C14	C16	1.388616
C15	C16	1.389632
C16	H32	1.081081
C17	H34	1.088969
C17	H35	1.092782
C17	H33	1.092548
C18	H37	1.090142
C18	H38	1.091085
C18	H36	1.090280
C19	H39	1.089037
C19	H40	1.089408
C19	H41	1.089233

Solvation input


CPCM Dielectric	-0.02852986Eh
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	-1528.85506392	Eh
Nuclear Repulsion	1838.32851656	Eh
Electronic Energy	-3367.18358048	Eh
One Electron Energy	-5752.90219357	Eh
Two Electron Energy	2385.71861309	Eh
Potential Energy	-3052.54884705	Eh
Kinetic Energy	1523.69378312	Eh
Virial Ratio	2.00338735
Dispersion correction	-0.019697896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.55693	-4.39763	0.15930
y	-7.92898	6.77154	-1.15743
z	-6.17929	5.46878	-0.71052
μ [Debye]			3.47573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85506392	Eh
Final Single Point Energy	-1528.87476182
CPCM Dielectric	-0.02852986	Eh
Nuclear Repulsion	1838.32851656	Eh
Dispersion correction	-0.019697896	Eh

Report data

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