Bifenazate_CONF34_gas

Title:	Bifenazate_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344984
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_CONF34_gas
O	2.179735	-1.468677	0.331829
O	2.376273	2.617361	-0.100177
O	1.774298	-3.094969	-1.184716
N	1.920668	0.409238	-1.484107
N	1.863236	-0.918098	-1.793710
C	-1.460408	1.041389	-0.080254
C	0.866812	0.972630	-0.765734
C	-0.407963	0.435443	-0.769783
C	-2.808788	0.443667	-0.106244
C	1.102836	2.159384	-0.051686
C	-1.207297	2.208914	0.623127
C	0.066848	2.764081	0.636379
C	2.205670	-2.397140	1.426638
C	-2.984394	-0.937008	-0.018043
C	-3.943152	1.245908	-0.223393
C	3.576001	-3.039769	1.533408
C	1.833014	-1.596017	2.657887
C	-4.251361	-1.497240	-0.049427
C	-5.210909	0.687405	-0.249980
C	-5.370994	-0.687479	-0.165147
C	1.925839	-1.938355	-0.884468
C	2.701278	3.771132	0.628969
H	-0.600455	-0.461166	-1.344609
H	-1.995074	2.683244	1.192949
H	0.235094	3.668842	1.204313
H	1.455575	-3.172474	1.251401
H	2.837063	0.719917	-1.202792
H	-2.120030	-1.579026	0.096625
H	-3.828657	2.318002	-0.322191
H	3.813471	-3.620960	0.643747
H	4.352446	-2.287197	1.679125
H	3.602974	-3.716794	2.387793
H	1.796539	-2.248712	3.529830
H	0.855347	-1.128349	2.543119
H	2.564145	-0.811163	2.856336
H	1.659517	-1.165051	-2.747712
H	-4.364106	-2.570892	0.024773
H	-6.076404	1.328731	-0.350953
H	-6.360279	-1.124587	-0.190113
H	2.531370	3.641722	1.702407
H	2.138089	4.645375	0.288421
H	3.760342	3.956640	0.464525

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	C13	1.435731
O1	C21	1.328322
O2	C22	1.403022
O2	C10	1.354155
O3	C21	1.204520
N4	N5	1.364175
N4	H27	1.007690
N4	C7	1.394304
N5	H36	1.006284
N5	C21	1.368051
C6	C11	1.386335
C6	C9	1.475153
C6	C8	1.396518
C7	C10	1.404976
C7	C8	1.383343
C8	H23	1.082306
C9	C14	1.394590
C9	C15	1.394309
C10	C12	1.382882
C11	C12	1.389903
C11	H24	1.081794
C12	H25	1.081410
C13	H26	1.092929
C13	C16	1.517293
C13	C17	1.515468
C14	C18	1.385659
C14	H28	1.082802
C15	C19	1.385583
C15	H29	1.082708
C16	H32	1.090442
C16	H31	1.091084
C16	H30	1.088886
C17	H33	1.089782
C17	H35	1.090839
C17	H34	1.089825
C18	H37	1.082102
C18	C20	1.386608
C19	H38	1.081932
C19	C20	1.386770
C20	H39	1.081837
C22	H41	1.094283
C22	H42	1.087691
C22	H40	1.094479

Total SCF energy

	Value	Units
Total Energy	-995.11652358	Eh
Nuclear Repulsion	1791.65150422	Eh
Electronic Energy	-2786.76802780	Eh
One Electron Energy	-4912.29478078	Eh
Two Electron Energy	2125.52675298	Eh
Potential Energy	-1985.96770722	Eh
Kinetic Energy	990.85118364	Eh
Virial Ratio	2.00430472
Dispersion correction	-0.018941807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.98234	-5.42238	0.55995
y	-1.17943	2.25600	1.07658
z	12.67651	-11.87618	0.80033
μ [Debye]			3.69488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11652358	Eh
Final Single Point Energy	-995.13546539
Nuclear Repulsion	1791.65150422	Eh
Dispersion correction	-0.018941807	Eh

Report data

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