Bifenazate_CONF22_gas

Title:	Bifenazate_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345009
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Bifenazate_CONF22_gas
O	2.219031	-1.483931	0.020521
O	2.535184	2.549604	-0.306125
O	1.715462	-2.814320	1.778540
N	2.037241	0.675303	1.492410
N	1.974749	-0.579148	2.029795
C	-1.303833	0.995875	-0.103335
C	0.997725	1.092423	0.661219
C	-0.278584	0.564582	0.740964
C	-2.646718	0.392692	-0.005517
C	1.259410	2.096287	-0.286583
C	-1.026597	1.986498	-1.032936
C	0.248030	2.534477	-1.122000
C	1.989454	-2.522664	-0.943816
C	-3.370484	0.071797	-1.153599
C	-3.222664	0.120138	1.234953
C	0.502879	-2.650207	-1.224824
C	2.777896	-2.125211	-2.175543
C	-4.628918	-0.501718	-1.065066
C	-4.479840	-0.455277	1.325170
C	-5.189223	-0.768818	0.175209
C	1.943045	-1.735332	1.295203
C	2.900504	3.487025	-1.284093
H	-0.480968	-0.229342	1.448460
H	-1.808973	2.360107	-1.680149
H	0.432820	3.310075	-1.852898
H	2.372633	-3.467008	-0.548405
H	2.957527	0.921971	1.163515
H	-2.931156	0.250255	-2.127163
H	-2.689175	0.383277	2.139828
H	0.087724	-1.701664	-1.568662
H	0.333629	-3.397476	-2.000878
H	-0.048282	-2.966416	-0.340466
H	3.839856	-2.021400	-1.953431
H	2.417453	-1.180771	-2.585497
H	2.670767	-2.888635	-2.945961
H	1.740436	-0.652795	3.005728
H	-5.169398	-0.750670	-1.969045
H	-4.909980	-0.652489	2.298442
H	-6.170433	-1.219226	0.245296
H	2.744019	3.105943	-2.298192
H	3.961251	3.684472	-1.146714
H	2.354763	4.429270	-1.175620

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	C21	1.328226
O1	C13	1.435833
O2	C10	1.354060
O2	C22	1.403082
O3	C21	1.204003
N4	N5	1.366139
N4	H27	1.007940
N4	C7	1.394798
N5	C21	1.370180
N5	H36	1.006366
C6	C9	1.475377
C6	C8	1.396420
C6	C11	1.386489
C7	C10	1.405187
C7	C8	1.383452
C8	H23	1.082509
C9	C14	1.394598
C9	C15	1.394548
C10	C12	1.383048
C11	C12	1.390283
C11	H24	1.081934
C12	H25	1.081624
C13	C16	1.518268
C13	H26	1.093143
C13	C17	1.515507
C14	H28	1.082905
C14	C18	1.385790
C15	H29	1.082890
C15	C19	1.385544
C16	H32	1.088970
C16	H30	1.091014
C16	H31	1.090558
C17	H35	1.089879
C17	H33	1.089894
C17	H34	1.090848
C18	C20	1.386927
C18	H37	1.082254
C19	C20	1.387063
C19	H38	1.082207
C20	H39	1.081921
C22	H41	1.087678
C22	H42	1.094269
C22	H40	1.094581

Total SCF energy

	Value	Units
Total Energy	-995.11557440	Eh
Nuclear Repulsion	1818.47796475	Eh
Electronic Energy	-2813.59353915	Eh
One Electron Energy	-4965.95590165	Eh
Two Electron Energy	2152.36236250	Eh
Potential Energy	-1985.95912671	Eh
Kinetic Energy	990.84355231	Eh
Virial Ratio	2.00431150
Dispersion correction	-0.020278492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.78341	-1.35426	0.42914
y	-2.64761	3.56940	0.92179
z	-12.96571	11.93843	-1.02727
μ [Debye]			3.67388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.1155744	Eh
Final Single Point Energy	-995.13585289
Nuclear Repulsion	1818.47796475	Eh
Dispersion correction	-0.020278492	Eh

Report data

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