Fenoxycarb_CONF85_water

Title:	Fenoxycarb_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351148
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF85_water
O	-2.723619	-2.189296	-0.572092
O	2.071132	0.230151	0.689758
O	-1.670721	1.945148	-0.186191
O	-3.345685	1.327227	1.196308
N	-3.291639	0.664644	-0.976369
C	-3.909042	-1.583733	-0.065786
C	-4.315269	-0.352951	-0.861542
C	-1.530449	-1.616882	-0.224884
C	0.918719	-0.443432	0.359210
C	-1.189100	-1.333423	1.092340
C	-0.623618	-1.337948	-1.242415
C	0.036233	-0.748888	1.381389
C	0.597011	-0.750111	-0.956478
C	3.272460	-0.170252	0.167188
C	-2.807928	1.309744	0.102400
C	3.568617	-1.501040	-0.103048
C	4.224063	0.821083	-0.035439
C	-1.037281	2.707765	0.850387
C	4.827327	-1.829246	-0.587430
C	5.480438	0.475809	-0.510896
C	5.787244	-0.848063	-0.795683
C	-1.639140	4.085899	0.993546
H	-4.698760	-2.329702	-0.158717
H	-3.813660	-1.351702	0.996403
H	-4.582026	-0.641597	-1.876617
H	-5.216613	0.062297	-0.408039
H	-1.862005	-1.566494	1.907104
H	-0.885282	-1.559597	-2.269443
H	0.295098	-0.520753	2.407423
H	1.278424	-0.515645	-1.764578
H	-2.681254	0.596476	-1.776997
H	2.835913	-2.280231	0.063556
H	3.981512	1.853681	0.182114
H	0.004615	2.776222	0.540889
H	-1.063367	2.161615	1.794300
H	5.056383	-2.865686	-0.798290
H	6.219222	1.250998	-0.667060
H	6.765492	-1.112925	-1.173729
H	-1.073496	4.646345	1.738297
H	-1.591360	4.639123	0.055522
H	-2.676795	4.050641	1.323970

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.368161
O1	C6	1.424177
O2	C14	1.369887
O2	C9	1.375148
O3	C18	1.434338
O3	C15	1.334265
O4	C15	1.219066
N5	H31	1.009070
N5	C15	1.346801
N5	C7	1.447931
C6	H23	1.090303
C6	H24	1.091413
C6	C7	1.520879
C7	H26	1.091108
C7	H25	1.088510
C8	C10	1.389945
C8	C11	1.391228
C9	C12	1.384534
C9	C13	1.388734
C10	H27	1.082111
C10	C12	1.388046
C11	C13	1.384647
C11	H28	1.082766
C12	H29	1.082498
C13	H30	1.082739
C14	C17	1.389011
C14	C16	1.389868
C16	C19	1.388055
C16	H32	1.082474
C17	C20	1.386994
C17	H33	1.082783
C18	H34	1.089047
C18	C22	1.510623
C18	H35	1.090840
C19	C21	1.388355
C19	H36	1.082191
C20	H37	1.082177
C20	C21	1.388478
C21	H38	1.081684
C22	H39	1.090278
C22	H41	1.089565
C22	H40	1.090059

Solvation input


CPCM Dielectric	-0.03585948Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.01655201	Eh
Nuclear Repulsion	1811.33880061	Eh
Electronic Energy	-2826.35535262	Eh
One Electron Energy	-4981.39793919	Eh
Two Electron Energy	2155.04258657	Eh
Potential Energy	-2025.64554449	Eh
Kinetic Energy	1010.62899248	Eh
Virial Ratio	2.00434141
Dispersion correction	-0.021554610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.55168	3.82700	0.27532
y	6.85047	-6.97069	-0.12022
z	0.16571	-1.33164	-1.16593
μ [Debye]			3.06035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01655201	Eh
Final Single Point Energy	-1015.03810662
CPCM Dielectric	-0.03585948	Eh
Nuclear Repulsion	1811.33880061	Eh
Dispersion correction	-0.021554610	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License