Fenoxycarb_CONF94_gas

Title:	Fenoxycarb_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351423
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_CONF94_gas
O	-2.782393	-1.967923	-0.577648
O	2.364756	-1.293828	1.254951
O	-1.906647	2.616641	-0.508643
O	-3.643432	1.932472	0.764704
N	-3.136988	0.913589	-1.195684
C	-3.908583	-1.224147	-0.167846
C	-4.186814	-0.068678	-1.116524
C	-1.548015	-1.718087	-0.088488
C	1.086812	-1.419985	0.778218
C	-0.513567	-2.438204	-0.688676
C	-1.245523	-0.847446	0.952606
C	0.790881	-2.294582	-0.259905
C	0.070032	-0.701071	1.376021
C	3.336098	-0.811985	0.433707
C	-2.951061	1.833330	-0.221478
C	4.647832	-1.113873	0.782649
C	3.073747	-0.031289	-0.686352
C	-1.546809	3.607760	0.451930
C	5.691799	-0.636931	0.008983
C	4.131983	0.435209	-1.453572
C	5.442261	0.136018	-1.116817
C	-0.729242	3.038173	1.591704
H	-4.755951	-1.912663	-0.201374
H	-3.829561	-0.870855	0.861850
H	-4.344719	-0.460986	-2.121879
H	-5.119255	0.411231	-0.813220
H	-0.748044	-3.124221	-1.492140
H	-2.006707	-0.262527	1.449377
H	1.579971	-2.866530	-0.731514
H	0.299021	-0.022718	2.187472
H	-2.450369	0.837695	-1.925317
H	4.838108	-1.720458	1.658389
H	2.057145	0.216562	-0.961752
H	-2.437374	4.113786	0.828275
H	-0.961007	4.333799	-0.111159
H	6.709485	-0.878464	0.286422
H	3.921971	1.042826	-2.324151
H	6.260322	0.501566	-1.722200
H	0.149022	2.508411	1.222656
H	-0.385502	3.849038	2.234820
H	-1.318654	2.358255	2.204789

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	C6	1.410477
O1	C8	1.351068
O2	C9	1.369792
O2	C14	1.360191
O3	C15	1.336728
O3	C18	1.426359
O4	C15	1.209033
N5	H31	1.004774
N5	C15	1.352616
N5	C7	1.439878
C6	H24	1.091482
C6	C7	1.520694
C6	H23	1.092342
C7	H26	1.091674
C7	H25	1.090678
C8	C11	1.390465
C8	C10	1.396022
C9	C13	1.381321
C9	C12	1.389314
C10	C12	1.380600
C10	H27	1.082198
C11	H28	1.080885
C11	C13	1.389745
C12	H29	1.082683
C13	H30	1.082151
C14	C16	1.390519
C14	C17	1.390268
C16	C19	1.384160
C16	H32	1.082160
C17	H33	1.082014
C17	C20	1.387844
C18	C22	1.513912
C18	H35	1.089663
C18	H34	1.091240
C19	C21	1.388216
C19	H36	1.082125
C20	C21	1.385550
C20	H37	1.082225
C21	H38	1.081359
C22	H40	1.090531
C22	H39	1.090042
C22	H41	1.088838

Total SCF energy

	Value	Units
Total Energy	-1015.00213147	Eh
Nuclear Repulsion	1775.48626428	Eh
Electronic Energy	-2790.48839576	Eh
One Electron Energy	-4908.37293002	Eh
Two Electron Energy	2117.88453427	Eh
Potential Energy	-2025.69677580	Eh
Kinetic Energy	1010.69464433	Eh
Virial Ratio	2.00426191
Dispersion correction	-0.019946833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.36285	2.26800	-0.09485
y	8.15013	-7.90069	0.24944
z	0.16908	-0.97558	-0.80650
μ [Debye]			2.15927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00213147	Eh
Final Single Point Energy	-1015.02207831
Nuclear Repulsion	1775.48626428	Eh
Dispersion correction	-0.019946833	Eh

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