Fenamiphos_CONF203_octanol

Title:	Fenamiphos_CONF203_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383647
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_CONF203_octanol
S	-4.322000	-0.753249	-0.684315
P	2.355104	0.414951	0.749695
O	0.953549	0.995288	1.349345
O	2.504788	1.184695	-0.644860
O	3.420901	0.648262	1.748519
N	2.117592	-1.151454	0.333165
C	1.522522	-1.682093	-0.896994
C	0.773465	-2.966093	-0.576600
C	2.573324	-1.911003	-1.974605
C	-0.271413	0.618462	0.845774
C	-2.183118	-0.854433	0.971807
C	-0.942485	-0.441048	1.437343
C	3.176294	2.454792	-0.745402
C	-0.840444	1.296508	-0.216912
C	-2.755500	-0.176506	-0.117707
C	-2.081924	0.896936	-0.691454
C	-2.875006	-2.017738	1.612683
C	2.424498	3.597237	-0.104600
C	-4.677122	0.301281	-2.098783
H	0.799416	-0.948965	-1.259968
H	2.721830	-1.797832	0.825092
H	1.453713	-3.732128	-0.196175
H	-0.002946	-2.801138	0.170533
H	0.296921	-3.363812	-1.473267
H	3.097898	-0.989361	-2.225715
H	2.112853	-2.291760	-2.887607
H	3.314425	-2.642946	-1.645477
H	-0.488831	-0.959343	2.273720
H	4.179115	2.368163	-0.322525
H	3.285007	2.626261	-1.815507
H	-0.335616	2.136060	-0.676539
H	-2.508683	1.439640	-1.523369
H	-2.293107	-2.407289	2.446630
H	-3.860010	-1.743863	1.998084
H	-3.025822	-2.836246	0.904461
H	2.956013	4.525227	-0.320620
H	1.414818	3.694940	-0.503847
H	2.364884	3.502700	0.979800
H	-4.782653	1.348025	-1.817599
H	-5.632750	-0.041274	-2.493978
H	-3.929004	0.200045	-2.883840

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	1.762838
S1	C19	1.799685
P2	O5	1.479191
P2	N6	1.638150
P2	O3	1.631174
P2	O4	1.599905
O3	C10	1.376994
O4	C13	1.440200
N6	C7	1.465939
N6	H21	1.012374
C7	C8	1.520656
C7	C9	1.522442
C7	H20	1.091837
C8	H22	1.092827
C8	H23	1.090061
C8	H24	1.090544
C9	H25	1.089797
C9	H27	1.092381
C9	H26	1.091138
C10	C14	1.383056
C10	C12	1.386670
C11	C15	1.405079
C11	C12	1.388085
C11	C17	1.497568
C12	H28	1.083493
C13	H29	1.091778
C13	H30	1.089195
C13	C18	1.510300
C14	H31	1.082107
C14	C16	1.387847
C15	C16	1.391103
C16	H32	1.081080
C17	H33	1.088955
C17	H34	1.092600
C17	H35	1.092831
C18	H36	1.091026
C18	H38	1.090144
C18	H37	1.090137
C19	H41	1.089148
C19	H39	1.088979
C19	H40	1.089380

Solvation input


CPCM Dielectric	-0.03127256Eh
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	-1528.85077946	Eh
Nuclear Repulsion	1875.72991148	Eh
Electronic Energy	-3404.58069095	Eh
One Electron Energy	-5827.22996667	Eh
Two Electron Energy	2422.64927572	Eh
Potential Energy	-3052.54124334	Eh
Kinetic Energy	1523.69046388	Eh
Virial Ratio	2.00338672
Dispersion correction	-0.021735791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88342	-0.25788	-1.14130
y	-4.89700	4.58255	-0.31445
z	-12.41736	10.06645	-2.35091
μ [Debye]			6.69039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85077946	Eh
Final Single Point Energy	-1528.87251525
CPCM Dielectric	-0.03127256	Eh
Nuclear Repulsion	1875.72991148	Eh
Dispersion correction	-0.021735791	Eh

Report data

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