Fenamiphos_CONF202_octanol

Title:	Fenamiphos_CONF202_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383648
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_CONF202_octanol
S	-4.881872	0.457586	0.399528
P	2.103344	0.001911	0.108665
O	0.837296	-0.398663	-0.840511
O	2.614926	1.372783	-0.530093
O	1.737534	0.037012	1.543453
N	3.291706	-1.044289	-0.314351
C	3.248660	-2.462274	0.055975
C	4.666098	-2.948166	0.312289
C	2.547647	-3.314662	-0.993056
C	-0.474178	-0.187723	-0.483700
C	-2.542554	1.006745	-0.849503
C	-1.194370	0.810422	-1.122179
C	2.626600	2.607882	0.212555
C	-1.088361	-1.003265	0.448887
C	-3.168099	0.175541	0.094613
C	-2.433604	-0.819824	0.731275
C	-3.305124	2.085687	-1.556230
C	1.279725	3.287606	0.201981
C	-5.293966	-0.768874	1.650239
H	2.690782	-2.529999	0.993184
H	3.790044	-0.850782	-1.174804
H	5.147107	-2.365129	1.097967
H	4.664384	-3.994182	0.620961
H	5.276737	-2.870502	-0.590387
H	1.508994	-3.015255	-1.131469
H	2.550262	-4.365178	-0.698546
H	3.052453	-3.239882	-1.958903
H	-0.701634	1.439996	-1.853766
H	2.968315	2.430683	1.233871
H	3.375166	3.227043	-0.280660
H	-0.537369	-1.792383	0.943968
H	-2.895327	-1.473394	1.458154
H	-2.666282	2.624989	-2.253945
H	-4.145749	1.680798	-2.124970
H	-3.717240	2.814642	-0.854246
H	0.524648	2.704332	0.730328
H	1.363034	4.252914	0.703835
H	0.932796	3.471553	-0.815259
H	-4.724034	-0.627006	2.567515
H	-5.166617	-1.787806	1.287261
H	-6.348465	-0.620491	1.880083

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	1.763389
S1	C19	1.799529
P2	N6	1.638805
P2	O4	1.596564
P2	O5	1.481103
P2	O3	1.632260
O3	C10	1.375418
O4	C13	1.441226
N6	H21	1.012998
N6	C7	1.466177
C7	C8	1.520171
C7	H20	1.092783
C7	C9	1.522646
C8	H22	1.090226
C8	H23	1.090610
C8	H24	1.092582
C9	H26	1.091021
C9	H25	1.089772
C9	H27	1.092374
C10	C14	1.382768
C10	C12	1.386588
C11	C15	1.404835
C11	C12	1.389423
C11	C17	1.498363
C12	H28	1.083684
C13	C18	1.508711
C13	H29	1.091446
C13	H30	1.089483
C14	H31	1.082314
C14	C16	1.386749
C15	C16	1.391249
C16	H32	1.081062
C17	H33	1.088932
C17	H34	1.092726
C17	H35	1.092701
C18	H38	1.090401
C18	H37	1.091154
C18	H36	1.090642
C19	H40	1.089125
C19	H39	1.089194
C19	H41	1.089410

Solvation input


CPCM Dielectric	-0.03007914Eh
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	-1528.85258472	Eh
Nuclear Repulsion	1822.30395023	Eh
Electronic Energy	-3351.15653495	Eh
One Electron Energy	-5721.22982658	Eh
Two Electron Energy	2370.07329163	Eh
Potential Energy	-3052.54547802	Eh
Kinetic Energy	1523.69289330	Eh
Virial Ratio	2.00338631
Dispersion correction	-0.019235597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.96855	-5.57768	0.39086
y	-4.13052	3.82314	-0.30738
z	-0.23189	-0.48864	-0.72053
μ [Debye]			2.22522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85258472	Eh
Final Single Point Energy	-1528.87182032
CPCM Dielectric	-0.03007914	Eh
Nuclear Repulsion	1822.30395023	Eh
Dispersion correction	-0.019235597	Eh

Report data

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