Fenamiphos_CONF340_water

Title:	Fenamiphos_CONF340_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383539
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_CONF340_water
S	-4.738374	-0.686704	0.310783
P	2.102444	0.538298	0.090389
O	0.840329	0.875002	-0.888276
O	3.177507	1.514453	-0.564747
O	1.783920	0.729684	1.528249
N	2.686894	-0.944244	-0.266944
C	2.646720	-2.092843	0.642897
C	3.830117	-2.996750	0.340617
C	1.328982	-2.846468	0.553648
C	-0.447565	0.510620	-0.552412
C	-2.332414	-0.957309	-0.900631
C	-1.018645	-0.593175	-1.166291
C	2.983118	2.943134	-0.640933
C	-1.176653	1.270307	0.343044
C	-3.075956	-0.186622	0.008836
C	-2.489373	0.917877	0.619092
C	-2.933266	-2.149751	-1.578804
C	3.532296	3.642928	0.576976
C	-5.343983	0.548819	1.469808
H	2.762018	-1.706188	1.655932
H	2.799780	-1.180053	-1.245658
H	3.836980	-3.851620	1.016745
H	3.779850	-3.382191	-0.680226
H	4.775475	-2.467095	0.457919
H	1.162430	-3.222869	-0.457801
H	0.487692	-2.205538	0.820474
H	1.326228	-3.700120	1.232959
H	-0.438313	-1.176786	-1.870852
H	3.511735	3.257659	-1.539876
H	1.927626	3.181863	-0.783382
H	-0.741877	2.142160	0.813605
H	-3.045007	1.526329	1.318499
H	-2.212779	-2.627710	-2.240405
H	-3.267106	-2.898527	-0.856867
H	-3.803544	-1.875939	-2.179484
H	2.981748	3.379146	1.479576
H	4.586713	3.413000	0.729622
H	3.443628	4.720562	0.436039
H	-4.794276	0.534351	2.409350
H	-6.379669	0.283632	1.676448
H	-5.326441	1.550941	1.044691

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	1.762069
S1	C19	1.799060
P2	O4	1.593061
P2	O5	1.485102
P2	N6	1.633156
P2	O3	1.632204
O3	C10	1.379946
O4	C13	1.443856
N6	H21	1.013030
N6	C7	1.465846
C7	C9	1.520641
C7	H20	1.090429
C7	C8	1.519490
C8	H23	1.092342
C8	H24	1.089952
C8	H22	1.089954
C9	H25	1.091992
C9	H27	1.090960
C9	H26	1.090759
C10	C14	1.382221
C10	C12	1.386125
C11	C15	1.404971
C11	C17	1.497618
C11	C12	1.388941
C12	H28	1.083417
C13	H30	1.091488
C13	H29	1.089248
C13	C18	1.508181
C14	H31	1.081936
C14	C16	1.386955
C15	C16	1.391550
C16	H32	1.080793
C17	H33	1.088697
C17	H35	1.092325
C17	H34	1.092386
C18	H38	1.090422
C18	H37	1.089937
C18	H36	1.089665
C19	H40	1.088885
C19	H39	1.088635
C19	H41	1.088706

Solvation input


CPCM Dielectric	-0.03747121Eh
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	-1528.84453378	Eh
Nuclear Repulsion	1825.85373508	Eh
Electronic Energy	-3354.69826886	Eh
One Electron Energy	-5728.36929783	Eh
Two Electron Energy	2373.67102897	Eh
Potential Energy	-3052.55382673	Eh
Kinetic Energy	1523.70929295	Eh
Virial Ratio	2.00337022
Dispersion correction	-0.019239771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.46598	-5.63955	-0.17357
y	-6.40615	6.25471	-0.15144
z	2.29034	-3.41797	-1.12764
μ [Debye]			2.92541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84453378	Eh
Final Single Point Energy	-1528.86377355
CPCM Dielectric	-0.03747121	Eh
Nuclear Repulsion	1825.85373508	Eh
Dispersion correction	-0.019239771	Eh

Report data

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