Fenamiphos_CONF512_water

Title:	Fenamiphos_CONF512_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383514
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_CONF512_water
S	-4.921274	-0.291416	0.276730
P	1.939357	0.430064	0.444182
O	0.846167	0.530932	-0.759676
O	3.179409	1.105345	-0.296625
O	1.468525	1.048059	1.708846
N	2.335273	-1.143728	0.604982
C	2.951060	-1.984057	-0.423553
C	2.272999	-3.343987	-0.450257
C	4.449887	-2.115771	-0.197613
C	-0.496061	0.357948	-0.482894
C	-2.425245	-1.089542	-0.397433
C	-1.070322	-0.894214	-0.632776
C	3.152242	2.443848	-0.834059
C	-1.262272	1.440019	-0.092994
C	-3.208006	0.009363	-0.005201
C	-2.618194	1.262058	0.138772
C	-3.028318	-2.450705	-0.561357
C	3.380985	3.489641	0.229546
C	-5.554299	1.318582	0.771984
H	2.782052	-1.499463	-1.387582
H	2.430532	-1.480363	1.554607
H	2.719228	-3.978777	-1.216181
H	2.382961	-3.853465	0.509548
H	1.208309	-3.253876	-0.665986
H	4.942082	-1.143249	-0.203252
H	4.905516	-2.726615	-0.977788
H	4.655455	-2.593909	0.762542
H	-0.459222	-1.732279	-0.946014
H	3.950757	2.466663	-1.574204
H	2.212796	2.620629	-1.360431
H	-0.817717	2.420684	0.016730
H	-3.203224	2.120905	0.435926
H	-3.477068	-2.806813	0.368724
H	-3.816908	-2.454067	-1.317286
H	-2.276586	-3.177197	-0.865198
H	2.561004	3.533613	0.945197
H	4.309901	3.311319	0.771284
H	3.456750	4.466894	-0.248166
H	-5.450281	2.060406	-0.018023
H	-5.083351	1.679585	1.684766
H	-6.615851	1.175808	0.968548

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	1.762169
S1	C19	1.799470
P2	O5	1.484242
P2	O4	1.594531
P2	N6	1.630775
P2	O3	1.629268
O3	C10	1.381343
O4	C13	1.442624
N6	H21	1.012020
N6	C7	1.463978
C7	C9	1.521473
C7	H20	1.092130
C7	C8	1.519832
C8	H22	1.090284
C8	H23	1.092193
C8	H24	1.090057
C9	H25	1.089994
C9	H27	1.092141
C9	H26	1.090597
C10	C14	1.382020
C10	C12	1.385695
C11	C17	1.497776
C11	C15	1.405046
C11	C12	1.389012
C12	H28	1.083473
C13	H30	1.091273
C13	H29	1.089019
C13	C18	1.509060
C14	C16	1.387051
C14	H31	1.082300
C15	C16	1.392067
C16	H32	1.080823
C17	H33	1.092355
C17	H34	1.092389
C17	H35	1.088674
C18	H38	1.090400
C18	H37	1.090029
C18	H36	1.089247
C19	H40	1.088708
C19	H41	1.088997
C19	H39	1.088684

Solvation input


CPCM Dielectric	-0.03835419Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.84578172	Eh
Nuclear Repulsion	1821.71137454	Eh
Electronic Energy	-3350.55715626	Eh
One Electron Energy	-5720.08800826	Eh
Two Electron Energy	2369.53085201	Eh
Potential Energy	-3052.55256683	Eh
Kinetic Energy	1523.70678511	Eh
Virial Ratio	2.00337269
Dispersion correction	-0.019031043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.58995	-9.19119	0.39876
y	-5.36374	5.01779	-0.34595
z	-3.20970	1.98152	-1.22818
μ [Debye]			3.39796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84578172	Eh
Final Single Point Energy	-1528.86481276
CPCM Dielectric	-0.03835419	Eh
Nuclear Repulsion	1821.71137454	Eh
Dispersion correction	-0.019031043	Eh

Report data

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