Fenoxycarb_CONF51_gas

Title:	Fenoxycarb_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351442
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_CONF51_gas
O	-2.766690	-1.985970	-0.973099
O	2.042897	0.169851	0.619518
O	-1.906787	2.126904	0.324571
O	-3.627832	1.153575	1.410901
N	-3.342192	0.899375	-0.827154
C	-3.955074	-1.479510	-0.394174
C	-4.344431	-0.125896	-0.977410
C	-1.579726	-1.488407	-0.537541
C	0.890734	-0.442737	0.208594
C	-0.630628	-1.159390	-1.500792
C	-1.263783	-1.325931	0.807065
C	0.597363	-0.636286	-1.134707
C	-0.032122	-0.806369	1.174490
C	3.248084	-0.240348	0.135143
C	-3.007260	1.374892	0.398857
C	4.237247	0.727543	0.018189
C	3.519671	-1.564654	-0.186422
C	-1.399616	2.648882	1.550340
C	5.500907	0.366797	-0.419232
C	4.787890	-1.908844	-0.629664
C	5.782945	-0.950530	-0.750348
C	-0.086327	3.332635	1.253041
H	-4.737728	-2.204788	-0.623988
H	-3.887092	-1.411668	0.693748
H	-4.544474	-0.229762	-2.044794
H	-5.276743	0.195645	-0.508370
H	-0.868415	-1.303551	-2.547261
H	-1.966800	-1.597299	1.582648
H	1.315484	-0.364241	-1.897664
H	0.208700	-0.672658	2.221269
H	-2.667729	1.013546	-1.564580
H	4.009965	1.753896	0.275072
H	2.754308	-2.323311	-0.086902
H	-1.257975	1.839988	2.270343
H	-2.117996	3.349798	1.982455
H	6.268019	1.124791	-0.507367
H	4.997890	-2.941332	-0.876452
H	6.769286	-1.227957	-1.096086
H	-0.208873	4.143379	0.535268
H	0.315885	3.758855	2.172234
H	0.648653	2.630384	0.862026

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	1.358736
O1	C6	1.415596
O2	C14	1.362115
O2	C9	1.368065
O3	C15	1.334946
O3	C18	1.425550
O4	C15	1.207611
N5	C7	1.441610
N5	C15	1.356982
N5	H31	1.005849
C6	C7	1.524478
C6	H24	1.092153
C6	H23	1.091508
C7	H26	1.092059
C7	H25	1.090923
C8	C11	1.390749
C8	C10	1.391723
C9	C13	1.384502
C9	C12	1.388519
C10	H27	1.082785
C10	C12	1.384058
C11	H28	1.081389
C11	C13	1.386339
C12	H29	1.082502
C13	H30	1.082414
C14	C16	1.388861
C14	C17	1.389586
C16	H32	1.082149
C16	C19	1.385031
C17	H33	1.082241
C17	C20	1.386834
C18	H34	1.092143
C18	H35	1.092738
C18	C22	1.510176
C19	H36	1.082027
C19	C21	1.387276
C20	H37	1.082144
C20	C21	1.386746
C21	H38	1.081374
C22	H39	1.089735
C22	H41	1.089149
C22	H40	1.090116

Total SCF energy

	Value	Units
Total Energy	-1015.00029298	Eh
Nuclear Repulsion	1810.78199434	Eh
Electronic Energy	-2825.78228733	Eh
One Electron Energy	-4979.10762677	Eh
Two Electron Energy	2153.32533945	Eh
Potential Energy	-2025.69741143	Eh
Kinetic Energy	1010.69711844	Eh
Virial Ratio	2.00425763
Dispersion correction	-0.021622108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34945	0.62749	0.27803
y	5.37105	-5.35838	0.01267
z	0.83243	-1.49543	-0.66300
μ [Debye]			1.82768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00029298	Eh
Final Single Point Energy	-1015.02191509
Nuclear Repulsion	1810.78199434	Eh
Dispersion correction	-0.021622108	Eh

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