Fenamiphos_CONF412_water

Title:	Fenamiphos_CONF412_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383529
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_CONF412_water
S	-4.840881	-0.713284	0.670427
P	1.978551	1.030001	0.415253
O	0.644197	1.166488	-0.511525
O	2.971716	1.467491	-0.750391
O	1.972287	1.879119	1.631753
N	2.230018	-0.550084	0.740441
C	2.317132	-1.631556	-0.243088
C	1.086641	-2.523937	-0.185015
C	3.591437	-2.430135	-0.018617
C	-0.601852	0.704599	-0.177936
C	-2.777970	0.066453	-1.029071
C	-1.475914	0.505801	-1.237785
C	4.215904	2.139751	-0.471310
C	-1.009084	0.459822	1.125024
C	-3.186885	-0.202177	0.286183
C	-2.299834	-0.000699	1.337471
C	-3.684060	-0.121032	-2.205705
C	5.262977	1.224660	0.114547
C	-4.816733	-2.443192	0.132676
H	2.369702	-1.173641	-1.232994
H	2.075535	-0.841887	1.697161
H	1.166870	-3.331524	-0.913402
H	0.982319	-2.976051	0.803624
H	0.174355	-1.968460	-0.401736
H	3.593742	-2.887927	0.972901
H	4.474753	-1.796582	-0.101854
H	3.679050	-3.229586	-0.754961
H	-1.136748	0.711013	-2.246272
H	4.542571	2.527352	-1.434664
H	4.031641	2.993720	0.182415
H	-0.361162	0.629212	1.974066
H	-2.622496	-0.199929	2.350879
H	-3.732025	-1.170652	-2.503577
H	-4.702759	0.194005	-1.981642
H	-3.327930	0.443029	-3.066554
H	4.999133	0.880449	1.114398
H	5.437697	0.356610	-0.521113
H	6.201727	1.773776	0.193800
H	-5.792196	-2.864554	0.372715
H	-4.053874	-3.007870	0.664803
H	-4.659749	-2.534084	-0.940016

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	1.773295
S1	C19	1.811723
P2	O5	1.483547
P2	O4	1.592639
P2	N6	1.632682
P2	O3	1.630352
O3	C10	1.370132
O4	C13	1.441466
N6	H21	1.012090
N6	C7	1.464411
C7	H20	1.091954
C7	C8	1.521126
C7	C9	1.520516
C8	H23	1.092107
C8	H22	1.090496
C8	H24	1.089857
C9	H26	1.090213
C9	H25	1.092102
C9	H27	1.090413
C10	C14	1.386888
C10	C12	1.388087
C11	C12	1.389942
C11	C15	1.403306
C11	C17	1.496869
C12	H28	1.083601
C13	H30	1.091133
C13	H29	1.088576
C13	C18	1.508967
C14	C16	1.386812
C14	H31	1.081373
C15	C16	1.390201
C16	H32	1.082035
C17	H33	1.092122
C17	H35	1.089061
C17	H34	1.089587
C18	H37	1.090001
C18	H36	1.089861
C18	H38	1.090441
C19	H41	1.087922
C19	H40	1.088106
C19	H39	1.089354

Solvation input


CPCM Dielectric	-0.03589009Eh
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	-1528.84087652	Eh
Nuclear Repulsion	1833.14980683	Eh
Electronic Energy	-3361.99068335	Eh
One Electron Energy	-5742.13846515	Eh
Two Electron Energy	2380.14778181	Eh
Potential Energy	-3052.55059702	Eh
Kinetic Energy	1523.70972050	Eh
Virial Ratio	2.00336754
Dispersion correction	-0.020721521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.00890	-9.92586	1.08304
y	-17.54564	15.02984	-2.51579
z	-6.70352	5.41961	-1.28391
μ [Debye]			7.68894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84087652	Eh
Final Single Point Energy	-1528.86159804
CPCM Dielectric	-0.03589009	Eh
Nuclear Repulsion	1833.14980683	Eh
Dispersion correction	-0.020721521	Eh

Report data

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