Fenamiphos_CONF608_water

Title:	Fenamiphos_CONF608_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383501
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_CONF608_water
S	-4.658140	0.958843	-0.544849
P	1.984586	-0.458158	0.588479
O	0.804863	-1.286033	-0.165674
O	1.972117	0.912336	-0.242161
O	1.799287	-0.290212	2.050851
N	3.287275	-1.350456	0.174603
C	3.778582	-1.551004	-1.191659
C	4.247333	-2.988190	-1.350761
C	4.882514	-0.562257	-1.535114
C	-0.467491	-0.754718	-0.233082
C	-2.565336	-0.234293	0.842969
C	-1.274594	-0.753332	0.892994
C	1.843717	2.207843	0.377018
C	-0.920868	-0.251583	-1.439376
C	-3.021071	0.298574	-0.371094
C	-2.201845	0.272136	-1.496774
C	-3.405683	-0.245320	2.081544
C	0.400552	2.636470	0.476340
C	-4.499855	2.531214	0.342328
H	2.938928	-1.388557	-1.870542
H	3.996306	-1.424507	0.893891
H	5.073214	-3.205724	-0.670127
H	3.441615	-3.692146	-1.142880
H	4.598541	-3.167034	-2.367314
H	5.225807	-0.709202	-2.559648
H	5.740907	-0.695662	-0.873284
H	4.539121	0.467930	-1.441403
H	-0.907773	-1.178079	1.819124
H	2.320694	2.208485	1.358189
H	2.405830	2.889358	-0.260298
H	-0.286893	-0.263440	-2.316150
H	-2.566766	0.679407	-2.430410
H	-3.374924	0.721819	2.587435
H	-4.450619	-0.456329	1.856425
H	-3.046208	-0.990438	2.789831
H	-0.171757	1.988271	1.141133
H	0.357531	3.648310	0.881003
H	-0.081843	2.646894	-0.501228
H	-4.328761	2.383333	1.406590
H	-5.440501	3.066237	0.216978
H	-3.697916	3.134783	-0.078272

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	1.773736
S1	C19	1.812316
P2	O5	1.483602
P2	O4	1.602614
P2	O3	1.626613
P2	N6	1.632326
O3	C10	1.380480
O4	C13	1.441599
N6	H21	1.012711
N6	C7	1.465699
C7	C8	1.520048
C7	H20	1.091920
C7	C9	1.521265
C8	H23	1.089931
C8	H24	1.090281
C8	H22	1.092091
C9	H26	1.092087
C9	H27	1.089948
C9	H25	1.090465
C10	C12	1.385447
C10	C14	1.383416
C11	C15	1.401995
C11	C12	1.392092
C11	C17	1.496787
C12	H28	1.082906
C13	C18	1.508745
C13	H29	1.090965
C13	H30	1.089314
C14	H31	1.082034
C14	C16	1.385091
C15	C16	1.392475
C16	H32	1.081995
C17	H35	1.089079
C17	H34	1.089539
C17	H33	1.091893
C18	H37	1.090607
C18	H36	1.090710
C18	H38	1.090162
C19	H40	1.089393
C19	H39	1.088024
C19	H41	1.088258

Solvation input


CPCM Dielectric	-0.03365360Eh
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	-1528.84146978	Eh
Nuclear Repulsion	1850.57873770	Eh
Electronic Energy	-3379.42020748	Eh
One Electron Energy	-5777.46560013	Eh
Two Electron Energy	2398.04539264	Eh
Potential Energy	-3052.55605654	Eh
Kinetic Energy	1523.71458676	Eh
Virial Ratio	2.00336473
Dispersion correction	-0.021120992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.62776	-8.45777	1.16999
y	6.55079	-5.34799	1.20280
z	-1.72988	0.86205	-0.86783
μ [Debye]			4.80173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84146978	Eh
Final Single Point Energy	-1528.86259078
CPCM Dielectric	-0.0336536	Eh
Nuclear Repulsion	1850.5787377	Eh
Dispersion correction	-0.021120992	Eh

Report data

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