Bifenazate_CONF344_gas

Title:	Bifenazate_CONF344_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344980
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_CONF344_gas
O	2.045080	-2.621222	0.991139
O	2.173542	3.265496	-0.640816
O	2.447436	-1.762407	-1.062046
N	2.122096	0.727278	0.088164
N	2.149570	-0.438008	0.778736
C	-1.508484	1.400646	-0.241732
C	0.917134	1.369638	-0.138620
C	-0.305347	0.736222	0.007535
C	-2.789483	0.685979	-0.087081
C	0.938619	2.718430	-0.540597
C	-1.467094	2.727203	-0.638750
C	-0.248363	3.381835	-0.785507
C	2.139777	-3.971904	0.513700
C	-3.885100	1.300082	0.518320
C	-2.933062	-0.625331	-0.540251
C	3.592057	-4.402176	0.422419
C	1.344365	-4.818725	1.486700
C	-5.085626	0.624311	0.668255
C	-4.132125	-1.302735	-0.389148
C	-5.213886	-0.680941	0.216755
C	2.231153	-1.632070	0.109267
C	2.279427	4.615488	-1.008529
H	-0.333872	-0.293483	0.338909
H	-2.382395	3.257170	-0.866305
H	-0.246969	4.415801	-1.102843
H	1.683413	-4.028741	-0.477742
H	2.945154	1.297939	0.172618
H	-3.786595	2.309128	0.898814
H	-2.103002	-1.109512	-1.039780
H	3.651670	-5.439489	0.091227
H	4.144420	-3.795995	-0.293685
H	4.083118	-4.332877	1.394350
H	1.355764	-5.860477	1.166615
H	0.304282	-4.496916	1.537994
H	1.766872	-4.773982	2.491474
H	1.833749	-0.443555	1.739560
H	-5.921827	1.116203	1.148024
H	-4.224656	-2.316818	-0.755799
H	-6.150793	-1.209293	0.334415
H	1.869821	4.803076	-2.005656
H	3.340638	4.854023	-1.020225
H	1.780017	5.277688	-0.294148

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	1.338186
O1	C13	1.435708
O2	C22	1.403176
O2	C10	1.354385
O3	C21	1.198224
N4	N5	1.354820
N4	H27	1.005092
N4	C7	1.384193
N5	C21	1.371360
N5	H36	1.011413
C6	C8	1.396829
C6	C11	1.385312
C6	C9	1.475000
C7	C8	1.384571
C7	C10	1.407582
C8	H23	1.082088
C9	C15	1.394816
C9	C14	1.394277
C10	C12	1.381670
C11	C12	1.391181
C11	H24	1.081861
C12	H25	1.081568
C13	C17	1.515426
C13	C16	1.517427
C13	H26	1.092912
C14	H28	1.082891
C14	C18	1.385788
C15	H29	1.083033
C15	C19	1.385446
C16	H31	1.088745
C16	H30	1.090532
C16	H32	1.091143
C17	H35	1.090910
C17	H33	1.089877
C17	H34	1.089938
C18	C20	1.387078
C18	H37	1.082298
C19	C20	1.387066
C19	H38	1.082294
C20	H39	1.082033
C22	H42	1.094650
C22	H41	1.087752
C22	H40	1.094179

Total SCF energy

	Value	Units
Total Energy	-995.11509090	Eh
Nuclear Repulsion	1732.93665366	Eh
Electronic Energy	-2728.05174456	Eh
One Electron Energy	-4795.00047903	Eh
Two Electron Energy	2066.94873447	Eh
Potential Energy	-1985.95664422	Eh
Kinetic Energy	990.84155332	Eh
Virial Ratio	2.00431304
Dispersion correction	-0.017070702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.47941	-3.27636	0.20305
y	-10.17192	10.63011	0.45819
z	3.29409	-2.41322	0.88087
μ [Debye]			2.57600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.1150909	Eh
Final Single Point Energy	-995.1321616
Nuclear Repulsion	1732.93665366	Eh
Dispersion correction	-0.017070702	Eh

Report data

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