Fenamiphos_CONF97_water

Title:	Fenamiphos_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383481
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_CONF97_water
S	-4.985289	0.644680	0.008912
P	2.041347	-0.031950	0.364311
O	0.728718	-0.894388	-0.054507
O	1.803780	1.244525	-0.557959
O	2.155873	0.216034	1.822521
N	3.319696	-0.836588	-0.271089
C	3.977598	-1.945075	0.435038
C	5.365401	-2.139270	-0.150515
C	3.165279	-3.231033	0.376521
C	-0.575512	-0.458985	0.018614
C	-2.831215	-0.794606	-0.786303
C	-1.485171	-1.129076	-0.787569
C	2.582789	2.447648	-0.390907
C	-1.003243	0.565979	0.844580
C	-3.266684	0.251784	0.044057
C	-2.346565	0.916868	0.845024
C	-3.791135	-1.541686	-1.659766
C	1.677553	3.635181	-0.589100
C	-5.120503	2.010459	1.173966
H	4.083759	-1.640792	1.477499
H	3.299249	-0.961098	-1.278142
H	5.890946	-2.933409	0.379637
H	5.309830	-2.424181	-1.203625
H	5.962088	-1.230607	-0.073862
H	2.196795	-3.121212	0.865396
H	3.694655	-4.042185	0.877533
H	2.990999	-3.533664	-0.658144
H	-1.137657	-1.931531	-1.427552
H	3.037368	2.474721	0.601136
H	3.386898	2.434058	-1.127734
H	-0.327547	1.096255	1.501595
H	-2.654612	1.723532	1.494809
H	-4.575800	-2.024003	-1.072349
H	-4.287595	-0.878954	-2.372120
H	-3.280726	-2.316523	-2.229039
H	0.884208	3.656403	0.158645
H	2.258879	4.551804	-0.489731
H	1.223742	3.632967	-1.580260
H	-4.540813	2.875699	0.856656
H	-4.830269	1.718380	2.181806
H	-6.172689	2.290006	1.188865

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	C19	1.800274
S1	C15	1.763294
P2	O5	1.483573
P2	N6	1.638704
P2	O4	1.592611
P2	O3	1.625485
O3	C10	1.376931
O4	C13	1.443006
N6	H21	1.014927
N6	C7	1.469760
C7	H20	1.091139
C7	C9	1.522161
C7	C8	1.518743
C8	H22	1.089915
C8	H23	1.092384
C8	H24	1.089761
C9	H27	1.092012
C9	H25	1.090422
C9	H26	1.090513
C10	C14	1.384097
C10	C12	1.387960
C11	C12	1.386977
C11	C15	1.405014
C11	C17	1.497502
C12	H28	1.083641
C13	H29	1.091570
C13	H30	1.090729
C13	C18	1.506309
C14	C16	1.388394
C14	H31	1.081400
C15	C16	1.389426
C16	H32	1.080657
C17	H35	1.088559
C17	H34	1.092307
C17	H33	1.092423
C18	H38	1.090114
C18	H37	1.089960
C18	H36	1.090399
C19	H41	1.088790
C19	H40	1.088709
C19	H39	1.088745

Solvation input


CPCM Dielectric	-0.03641518Eh
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	-1528.84502503	Eh
Nuclear Repulsion	1802.85287059	Eh
Electronic Energy	-3331.69789561	Eh
One Electron Energy	-5682.31390248	Eh
Two Electron Energy	2350.61600687	Eh
Potential Energy	-3052.55281053	Eh
Kinetic Energy	1523.70778550	Eh
Virial Ratio	2.00337154
Dispersion correction	-0.017949577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.47186	-9.80374	0.66812
y	-0.50019	0.94781	0.44761
z	-3.27016	1.87181	-1.39835
μ [Debye]			4.10019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84502503	Eh
Final Single Point Energy	-1528.8629746
CPCM Dielectric	-0.03641518	Eh
Nuclear Repulsion	1802.85287059	Eh
Dispersion correction	-0.017949577	Eh

Report data

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