Fenamiphos_CONF114_octanol

Title:	Fenamiphos_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383665
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_CONF114_octanol
S	-4.746023	1.151932	-0.038273
P	2.003851	-0.556957	0.700768
O	0.668948	-1.239002	0.076102
O	1.879933	0.875314	0.007665
O	2.072272	-0.563200	2.180507
N	3.239484	-1.350606	-0.011936
C	3.416700	-1.535882	-1.452836
C	2.934848	-2.908195	-1.901019
C	4.875271	-1.308187	-1.816582
C	-0.578773	-0.662128	0.070254
C	-2.330156	0.660539	1.080970
C	-1.055934	0.108226	1.122502
C	2.587944	2.024384	0.506578
C	-1.380304	-0.904455	-1.030000
C	-3.144002	0.414200	-0.036315
C	-2.659852	-0.371688	-1.076562
C	-2.817596	1.499967	2.222211
C	1.632560	3.186288	0.594822
C	-5.490504	0.540121	-1.557641
H	2.816940	-0.773831	-1.955623
H	3.732636	-2.011484	0.574600
H	3.503464	-3.701957	-1.410980
H	1.879891	-3.057815	-1.670915
H	3.061194	-3.027335	-2.978015
H	5.025922	-1.418185	-2.891163
H	5.521374	-2.032685	-1.315316
H	5.202754	-0.307789	-1.531302
H	-0.448123	0.278888	2.002197
H	3.026684	1.813464	1.482952
H	3.403354	2.237947	-0.185647
H	-1.013879	-1.507366	-1.851376
H	-3.266062	-0.576543	-1.947905
H	-3.066868	2.513345	1.898839
H	-3.717196	1.081164	2.679607
H	-2.060417	1.581412	3.000631
H	2.168845	4.070968	0.940458
H	1.192847	3.421088	-0.374609
H	0.827284	2.985640	1.301967
H	-4.961025	0.884145	-2.445026
H	-6.498512	0.952505	-1.584076
H	-5.567836	-0.546297	-1.568523

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	C19	1.799179
S1	C15	1.763724
P2	O5	1.481333
P2	O4	1.595979
P2	N6	1.632365
P2	O3	1.623995
O3	C10	1.374636
O4	C13	1.438943
N6	C7	1.463532
N6	H21	1.011921
C7	H20	1.092350
C7	C9	1.520390
C7	C8	1.521937
C8	H24	1.090907
C8	H23	1.090077
C8	H22	1.092484
C9	H25	1.090651
C9	H26	1.092526
C9	H27	1.090608
C10	C12	1.388652
C10	C14	1.382654
C11	C17	1.498222
C11	C15	1.404049
C11	C12	1.389394
C12	H28	1.082785
C13	C18	1.506840
C13	H30	1.090724
C13	H29	1.091002
C14	C16	1.386814
C14	H31	1.082787
C15	C16	1.390732
C16	H32	1.081062
C17	H35	1.088986
C17	H33	1.092539
C17	H34	1.092651
C18	H37	1.090080
C18	H36	1.090745
C18	H38	1.090313
C19	H40	1.089422
C19	H39	1.089106
C19	H41	1.089221

Solvation input


CPCM Dielectric	-0.02946324Eh
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	-1528.85541596	Eh
Nuclear Repulsion	1825.34431657	Eh
Electronic Energy	-3354.19973253	Eh
One Electron Energy	-5727.06053324	Eh
Two Electron Energy	2372.86080071	Eh
Potential Energy	-3052.56099947	Eh
Kinetic Energy	1523.70558352	Eh
Virial Ratio	2.00337981
Dispersion correction	-0.019070931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.05837	-8.53495	0.52341
y	3.27284	-3.05245	0.22039
z	-10.28950	8.11846	-2.17103
μ [Debye]			5.70401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85541596	Eh
Final Single Point Energy	-1528.87448689
CPCM Dielectric	-0.02946324	Eh
Nuclear Repulsion	1825.34431657	Eh
Dispersion correction	-0.019070931	Eh

Report data

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