Fenoxycarb_CONF17_gas

Title:	Fenoxycarb_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351482
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_CONF17_gas
O	-3.241038	-1.846009	0.363508
O	2.232950	-1.968494	-0.227033
O	-0.783438	1.928890	-0.140050
O	-2.632038	1.835171	-1.433644
N	-2.637607	1.047374	0.691843
C	-4.031261	-0.818249	-0.200726
C	-3.955799	0.469243	0.610019
C	-1.900793	-1.842377	0.158581
C	0.869614	-1.922720	-0.095201
C	-1.105808	-2.272489	1.217257
C	-1.295334	-1.479204	-1.041554
C	0.272634	-2.314808	1.092023
C	0.085232	-1.511278	-1.159458
C	2.961999	-0.872318	0.115673
C	-2.061568	1.623105	-0.390202
C	4.339273	-0.975763	-0.055927
C	2.407285	0.302063	0.610523
C	-0.040444	2.540831	-1.195790
C	5.154496	0.094676	0.265063
C	3.241916	1.366528	0.927280
C	4.613105	1.274757	0.758680
C	-0.267175	4.035346	-1.266004
H	-3.779269	-0.622523	-1.245087
H	-5.057958	-1.187524	-0.184645
H	-4.646892	1.193115	0.174086
H	-4.294966	0.279781	1.629037
H	-1.578702	-2.575134	2.142639
H	-1.880204	-1.159607	-1.893068
H	0.885601	-2.646771	1.920051
H	0.554333	-1.218771	-2.090067
H	-2.042622	0.782710	1.458039
H	4.758060	-1.896552	-0.440469
H	1.338968	0.400670	0.748113
H	-0.280513	2.067522	-2.149093
H	1.001092	2.318039	-0.965961
H	6.224243	0.004364	0.128838
H	2.803147	2.277213	1.314611
H	5.253676	2.109378	1.008414
H	-0.037672	4.516637	-0.315360
H	0.388450	4.466619	-2.023200
H	-1.293570	4.272507	-1.540131

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	1.355826
O1	C6	1.413896
O2	C9	1.370460
O2	C14	1.360354
O3	C18	1.428670
O3	C15	1.337795
O4	C15	1.207965
N5	C7	1.441721
N5	C15	1.354293
N5	H31	1.005540
C6	C7	1.523364
C6	H23	1.092016
C6	H24	1.091205
C7	H25	1.091622
C7	H26	1.090563
C8	C10	1.392046
C8	C11	1.392408
C9	C13	1.384624
C9	C12	1.385503
C10	H27	1.082384
C10	C12	1.384766
C11	H28	1.081338
C11	C13	1.385963
C12	H29	1.082385
C13	H30	1.082427
C14	C16	1.391773
C14	C17	1.389876
C16	C19	1.383280
C16	H32	1.082177
C17	H33	1.081645
C17	C20	1.389255
C18	H35	1.089612
C18	H34	1.091073
C18	C22	1.513246
C19	C21	1.389012
C19	H36	1.082161
C20	C21	1.384560
C20	H37	1.082539
C21	H38	1.081337
C22	H41	1.088521
C22	H39	1.089971
C22	H40	1.090498

Total SCF energy

	Value	Units
Total Energy	-1015.00148038	Eh
Nuclear Repulsion	1833.06116136	Eh
Electronic Energy	-2848.06264175	Eh
One Electron Energy	-5023.45067742	Eh
Two Electron Energy	2175.38803567	Eh
Potential Energy	-2025.69698069	Eh
Kinetic Energy	1010.69550031	Eh
Virial Ratio	2.00426041
Dispersion correction	-0.022114149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78732	1.64911	-0.13821
y	12.57749	-12.18418	0.39332
z	-1.51798	2.05723	0.53924
μ [Debye]			1.73250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00148038	Eh
Final Single Point Energy	-1015.02359453
Nuclear Repulsion	1833.06116136	Eh
Dispersion correction	-0.022114149	Eh

Report data

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