Fenoxycarb_CONF130_gas

Title:	Fenoxycarb_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351496
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_CONF130_gas
O	-3.270284	-1.703835	-0.447270
O	2.223291	-1.949471	-0.208757
O	-0.941686	2.112393	0.216279
O	-2.685065	2.054566	-1.215425
N	-2.733770	0.948625	0.774229
C	-3.999624	-1.170335	0.633641
C	-4.031956	0.350187	0.619747
C	-1.916883	-1.762116	-0.342308
C	0.855835	-1.880039	-0.254881
C	-1.160953	-1.240046	-1.385737
C	-1.275699	-2.370010	0.731522
C	0.220425	-1.303935	-1.344794
C	0.109829	-2.416393	0.779969
C	2.922721	-0.838269	0.148366
C	-2.165607	1.730436	-0.176200
C	4.301390	-0.898265	-0.030162
C	2.336436	0.304662	0.679130
C	-0.249132	3.038183	-0.622218
C	5.087922	0.183889	0.321709
C	3.142130	1.381986	1.024304
C	4.514900	1.333286	0.849886
C	0.414270	2.388052	-1.816671
H	-5.020128	-1.545117	0.535806
H	-3.621415	-1.532560	1.597162
H	-4.453707	0.704599	-0.319008
H	-4.703790	0.683074	1.418840
H	-1.664651	-0.772592	-2.221455
H	-1.846287	-2.822536	1.532618
H	0.807292	-0.894893	-2.157030
H	0.611830	-2.883116	1.617299
H	-2.192431	0.736616	1.595459
H	4.743939	-1.794661	-0.444201
H	1.265958	0.371535	0.820532
H	0.502525	3.484047	0.029782
H	-0.927078	3.831442	-0.942448
H	6.158995	0.128836	0.177586
H	2.679615	2.268595	1.438798
H	5.132729	2.178016	1.121662
H	0.973467	3.144313	-2.369747
H	1.119929	1.617197	-1.508163
H	-0.318285	1.952612	-2.493580

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	1.358716
O1	C6	1.408875
O2	C9	1.369994
O2	C14	1.360702
O3	C15	1.340863
O3	C18	1.428214
O4	C15	1.206186
N5	C15	1.355490
N5	H31	1.006188
N5	C7	1.437804
C6	C7	1.520929
C6	H24	1.096641
C6	H23	1.091541
C7	H26	1.095776
C7	H25	1.088459
C8	C10	1.390227
C8	C11	1.390598
C9	C13	1.383877
C9	C12	1.386922
C10	H27	1.081966
C10	C12	1.383461
C11	C13	1.387150
C11	H28	1.082638
C12	H29	1.082338
C13	H30	1.082108
C14	C17	1.389868
C14	C16	1.391474
C16	C19	1.383294
C16	H32	1.082037
C17	H33	1.081845
C17	C20	1.388854
C18	H35	1.091521
C18	H34	1.090361
C18	C22	1.513106
C19	H36	1.082127
C19	C21	1.388682
C20	C21	1.384663
C20	H37	1.082498
C21	H38	1.081269
C22	H39	1.091112
C22	H40	1.089656
C22	H41	1.088325

Total SCF energy

	Value	Units
Total Energy	-1014.99843028	Eh
Nuclear Repulsion	1843.84495129	Eh
Electronic Energy	-2858.84338157	Eh
One Electron Energy	-5045.12419425	Eh
Two Electron Energy	2186.28081268	Eh
Potential Energy	-2025.70103825	Eh
Kinetic Energy	1010.70260797	Eh
Virial Ratio	2.00425033
Dispersion correction	-0.023007868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52488	0.39933	-0.12554
y	8.77361	-8.59074	0.18287
z	0.53906	0.60094	1.14001
μ [Debye]			2.95201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99843028	Eh
Final Single Point Energy	-1015.02143815
Nuclear Repulsion	1843.84495129	Eh
Dispersion correction	-0.023007868	Eh

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