Fenamiphos_CONF509_water

Title:	Fenamiphos_CONF509_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383515
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_CONF509_water
S	-4.637230	0.429283	-0.820862
P	2.137984	-0.108988	0.836552
O	0.718887	-0.530105	1.498948
O	1.871156	1.447162	0.606448
O	3.213325	-0.483171	1.784958
N	2.336504	-0.743133	-0.662927
C	3.048790	-2.001548	-0.914246
C	3.431533	-2.051437	-2.383531
C	2.242564	-3.224972	-0.505469
C	-0.502636	-0.303734	0.892608
C	-2.450475	1.094185	0.627558
C	-1.187415	0.872296	1.157804
C	2.864002	2.263970	-0.051064
C	-1.059684	-1.275073	0.083692
C	-3.025333	0.103798	-0.188188
C	-2.322708	-1.067156	-0.453082
C	-3.179156	2.366284	0.933256
C	2.707154	3.685083	0.423379
C	-5.053407	-1.084943	-1.699890
H	3.965568	-1.972714	-0.323084
H	1.626968	-0.517976	-1.352148
H	3.998421	-2.957640	-2.596212
H	2.543865	-2.058666	-3.020200
H	4.045697	-1.195990	-2.665170
H	1.986536	-3.199894	0.554660
H	2.814442	-4.136704	-0.683598
H	1.316579	-3.292820	-1.079483
H	-0.744692	1.621444	1.802729
H	3.867299	1.896944	0.175976
H	2.714993	2.192281	-1.129326
H	-0.529746	-2.196611	-0.118607
H	-2.744408	-1.840864	-1.078880
H	-2.583759	3.012239	1.576188
H	-3.410544	2.927164	0.025027
H	-4.127195	2.175356	1.441110
H	3.434623	4.314465	-0.089365
H	1.713761	4.075504	0.201252
H	2.886280	3.771060	1.495013
H	-4.389872	-1.266706	-2.543391
H	-6.062362	-0.941788	-2.083340
H	-5.058543	-1.949927	-1.038564

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	1.761939
S1	C19	1.799659
P2	O5	1.481838
P2	O4	1.595540
P2	N6	1.640118
P2	O3	1.621710
O3	C10	1.382393
O4	C13	1.444036
N6	H21	1.014477
N6	C7	1.467692
C7	C8	1.519138
C7	H20	1.091231
C7	C9	1.521139
C8	H24	1.090095
C8	H22	1.089862
C8	H23	1.092408
C9	H26	1.090885
C9	H25	1.090895
C9	H27	1.091579
C10	C12	1.386470
C10	C14	1.381357
C11	C17	1.497552
C11	C15	1.405976
C11	C12	1.387702
C12	H28	1.083123
C13	H30	1.090868
C13	H29	1.092181
C13	C18	1.506406
C14	H31	1.082124
C14	C16	1.388015
C15	C16	1.391037
C16	H32	1.080777
C17	H33	1.088631
C17	H35	1.092313
C17	H34	1.092248
C18	H37	1.090229
C18	H38	1.089898
C18	H36	1.090064
C19	H41	1.088841
C19	H39	1.088490
C19	H40	1.088815

Solvation input


CPCM Dielectric	-0.04238753Eh
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	-1528.84554971	Eh
Nuclear Repulsion	1826.70924124	Eh
Electronic Energy	-3355.55479094	Eh
One Electron Energy	-5729.18178442	Eh
Two Electron Energy	2373.62699348	Eh
Potential Energy	-3052.55442497	Eh
Kinetic Energy	1523.70887526	Eh
Virial Ratio	2.00337117
Dispersion correction	-0.019074435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.36170	-6.44408	-1.08239
y	-1.22108	1.18561	-0.03547
z	-13.40022	10.31028	-3.08994
μ [Debye]			8.32241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84554971	Eh
Final Single Point Energy	-1528.86462414
CPCM Dielectric	-0.04238753	Eh
Nuclear Repulsion	1826.70924124	Eh
Dispersion correction	-0.019074435	Eh

Report data

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