Fenamiphos_CONF547_water

Title:	Fenamiphos_CONF547_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383508
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_CONF547_water
S	-4.947627	0.334925	0.238046
P	2.017294	-0.265568	0.521335
O	0.905861	0.156124	-0.599083
O	3.091982	0.889994	0.293258
O	1.434885	-0.418708	1.877680
N	2.823896	-1.586085	0.000394
C	3.374976	-1.771384	-1.346026
C	2.447080	-2.613263	-2.208370
C	4.758809	-2.392945	-1.249355
C	-0.451974	0.156706	-0.372260
C	-2.393249	1.090542	0.718093
C	-1.018681	1.043900	0.531660
C	2.760554	2.289525	0.391403
C	-1.251479	-0.698158	-1.106736
C	-3.208966	0.225668	-0.031403
C	-2.628721	-0.655736	-0.938069
C	-2.981661	2.052483	1.703983
C	2.823459	2.784152	1.815870
C	-5.624282	-0.901898	-0.880224
H	3.475386	-0.784232	-1.801031
H	2.576761	-2.446455	0.474317
H	2.304084	-3.603824	-1.770946
H	1.467225	-2.147203	-2.316901
H	2.865716	-2.748003	-3.206282
H	4.712167	-3.373610	-0.770911
H	5.436574	-1.764562	-0.671795
H	5.188514	-2.528530	-2.242244
H	-0.388778	1.724974	1.091859
H	3.495903	2.801562	-0.227416
H	1.778426	2.482051	-0.044783
H	-0.811795	-1.388435	-1.815771
H	-3.236743	-1.327065	-1.528067
H	-2.202543	2.632878	2.195050
H	-3.666015	2.755505	1.223726
H	-3.549116	1.535285	2.481026
H	3.801958	2.598690	2.259039
H	2.652547	3.860838	1.824690
H	2.062726	2.322956	2.445198
H	-5.409114	-0.673200	-1.922650
H	-6.703767	-0.873209	-0.740075
H	-5.275412	-1.905016	-0.640654

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	1.762805
S1	C19	1.799478
P2	O4	1.594458
P2	N6	1.632713
P2	O3	1.633537
P2	O5	1.484023
O3	C10	1.376650
O4	C13	1.441584
N6	H21	1.012875
N6	C7	1.466585
C7	H20	1.091596
C7	C9	1.520091
C7	C8	1.520983
C8	H23	1.090462
C8	H24	1.090523
C8	H22	1.092245
C9	H25	1.092148
C9	H26	1.089865
C9	H27	1.090348
C10	C12	1.387567
C10	C14	1.381831
C11	C12	1.387937
C11	C15	1.405399
C11	C17	1.497845
C12	H28	1.083726
C13	H30	1.091742
C13	H29	1.088971
C13	C18	1.509211
C14	C16	1.388180
C14	H31	1.082837
C15	C16	1.391259
C16	H32	1.080958
C17	H33	1.088591
C17	H34	1.092349
C17	H35	1.092380
C18	H36	1.090071
C18	H37	1.090202
C18	H38	1.089711
C19	H40	1.088923
C19	H41	1.088738
C19	H39	1.088693

Solvation input


CPCM Dielectric	-0.03914015Eh
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	-1528.84440923	Eh
Nuclear Repulsion	1817.47397963	Eh
Electronic Energy	-3346.31838887	Eh
One Electron Energy	-5711.40529645	Eh
Two Electron Energy	2365.08690758	Eh
Potential Energy	-3052.53964337	Eh
Kinetic Energy	1523.69523413	Eh
Virial Ratio	2.00337940
Dispersion correction	-0.019021958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.34279	-8.22895	0.11385
y	-2.10448	1.84420	-0.26028
z	-6.28966	4.20160	-2.08805
μ [Debye]			5.35630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84440923	Eh
Final Single Point Energy	-1528.86343119
CPCM Dielectric	-0.03914015	Eh
Nuclear Repulsion	1817.47397963	Eh
Dispersion correction	-0.019021958	Eh

Report data

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