Fenamiphos_CONF189_water

Title:	Fenamiphos_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383558
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_CONF189_water
S	-4.820997	-0.945096	0.057108
P	1.965165	0.928933	0.465578
O	0.714665	1.052726	-0.562418
O	3.054181	1.299893	-0.639008
O	1.884034	1.821565	1.649249
N	2.170897	-0.635807	0.875817
C	2.321375	-1.757094	-0.052310
C	1.152508	-2.720323	0.082677
C	3.653517	-2.451694	0.182456
C	-0.550666	0.568365	-0.320492
C	-2.612367	-0.202310	-1.323818
C	-1.309287	0.257763	-1.440843
C	4.398753	1.622994	-0.226039
C	-1.086537	0.410613	0.945606
C	-3.159096	-0.364953	-0.039220
C	-2.387221	-0.060971	1.075182
C	-3.410279	-0.520078	-2.550466
C	4.589170	3.116988	-0.144039
C	-5.142973	-0.994822	1.826898
H	2.319221	-1.350737	-1.065998
H	2.003492	-0.881574	1.842598
H	0.204114	-2.233204	-0.146391
H	1.271123	-3.563118	-0.598818
H	1.093404	-3.119133	1.097739
H	4.485486	-1.759074	0.049637
H	3.786996	-3.277709	-0.516766
H	3.707772	-2.857953	1.194676
H	-0.877138	0.381817	-2.426758
H	4.637972	1.145012	0.726884
H	5.052190	1.185569	-0.979372
H	-0.531880	0.659202	1.840464
H	-2.784311	-0.177394	2.073751
H	-2.829235	-0.340488	-3.453326
H	-3.730250	-1.564427	-2.564387
H	-4.313927	0.090484	-2.610475
H	5.626776	3.334900	0.109816
H	4.370800	3.598427	-1.097314
H	3.956549	3.561433	0.623895
H	-5.065955	-0.009999	2.284501
H	-4.489977	-1.696470	2.343155
H	-6.169456	-1.342000	1.934372

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	1.762884
S1	C19	1.799527
P2	O5	1.484739
P2	O4	1.594891
P2	N6	1.630654
P2	O3	1.623530
O3	C10	1.376298
O4	C13	1.443195
N6	H21	1.011480
N6	C7	1.463335
C7	C8	1.520619
C7	H20	1.092105
C7	C9	1.520588
C8	H24	1.092197
C8	H23	1.090325
C8	H22	1.090508
C9	H27	1.092053
C9	H25	1.090658
C9	H26	1.090426
C10	C14	1.383852
C10	C12	1.388224
C11	C15	1.405545
C11	C17	1.497433
C11	C12	1.386860
C12	H28	1.083592
C13	C18	1.508311
C13	H30	1.088959
C13	H29	1.092591
C14	H31	1.081763
C14	C16	1.389590
C15	C16	1.389276
C16	H32	1.080914
C17	H33	1.088587
C17	H34	1.092355
C17	H35	1.092230
C18	H38	1.089708
C18	H36	1.090208
C18	H37	1.090047
C19	H41	1.088922
C19	H40	1.088685
C19	H39	1.088673

Solvation input


CPCM Dielectric	-0.03763527Eh
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	-1528.84540246	Eh
Nuclear Repulsion	1826.27249395	Eh
Electronic Energy	-3355.11789641	Eh
One Electron Energy	-5728.68787375	Eh
Two Electron Energy	2373.56997735	Eh
Potential Energy	-3052.55029030	Eh
Kinetic Energy	1523.70488784	Eh
Virial Ratio	2.00337369
Dispersion correction	-0.019713021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.71167	-9.12551	0.58616
y	-10.90731	8.75333	-2.15398
z	-0.60083	0.58526	-0.01557
μ [Debye]			5.67423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84540246	Eh
Final Single Point Energy	-1528.86511548
CPCM Dielectric	-0.03763527	Eh
Nuclear Repulsion	1826.27249395	Eh
Dispersion correction	-0.019713021	Eh

Report data

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