Bifenazate_CONF32_gas

Title:	Bifenazate_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344991
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_CONF32_gas
O	2.157947	-1.487165	0.350795
O	2.373646	2.644796	-0.094454
O	1.769109	-3.090042	-1.194585
N	1.936931	0.417070	-1.449988
N	1.876331	-0.906165	-1.773353
C	-1.457209	1.056547	-0.082293
C	0.875292	0.985023	-0.747992
C	-0.397574	0.443259	-0.754246
C	-2.802377	0.451401	-0.106619
C	1.101294	2.183417	-0.049550
C	-1.214720	2.236058	0.604559
C	0.057747	2.795418	0.620307
C	2.174059	-2.436392	1.428465
C	-2.971044	-0.926786	0.023565
C	-3.939391	1.243630	-0.262675
C	3.538112	-3.092349	1.527798
C	1.803831	-1.658318	2.674505
C	-4.234789	-1.494658	-0.003052
C	-5.203981	0.677460	-0.286502
C	-5.357539	-0.694892	-0.157684
C	1.921075	-1.938147	-0.875948
C	2.682668	3.826080	0.596283
H	-0.583653	-0.462227	-1.317334
H	-2.009323	2.716010	1.160201
H	0.218472	3.709758	1.175312
H	1.418385	-3.202375	1.236312
H	2.851630	0.724153	-1.159574
H	-2.103980	-1.559636	0.167757
H	-3.828841	2.312845	-0.393262
H	3.555928	-3.787411	2.367802
H	3.775459	-3.656493	0.627393
H	4.319418	-2.348900	1.693285
H	2.544914	-0.889573	2.896973
H	1.751339	-2.330797	3.530563
H	0.833722	-1.174295	2.564420
H	1.684558	-1.142501	-2.732641
H	-4.342783	-2.566099	0.103901
H	-6.072107	1.310362	-0.416915
H	-6.344325	-1.137997	-0.179678
H	2.114254	4.682306	0.220769
H	3.741412	4.015546	0.433634
H	2.506092	3.733210	1.672251

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	1.436198
O1	C21	1.328304
O2	C22	1.402870
O2	C10	1.354166
O3	C21	1.204776
N4	N5	1.363520
N4	H27	1.007628
N4	C7	1.393717
N5	H36	1.006412
N5	C21	1.368329
C6	C11	1.386295
C6	C9	1.475219
C6	C8	1.396592
C7	C10	1.405363
C7	C8	1.383378
C8	H23	1.082404
C9	C14	1.394559
C9	C15	1.394554
C10	C12	1.382839
C11	C12	1.390073
C11	H24	1.081890
C12	H25	1.081610
C13	H26	1.093021
C13	C16	1.516835
C13	C17	1.514953
C14	C18	1.385727
C14	H28	1.083093
C15	C19	1.385750
C15	H29	1.082818
C16	H30	1.090429
C16	H32	1.091119
C16	H31	1.088725
C17	H34	1.089871
C17	H33	1.090718
C17	H35	1.089729
C18	H37	1.082168
C18	C20	1.387121
C19	H38	1.082227
C19	C20	1.386912
C20	H39	1.081930
C22	H40	1.094179
C22	H41	1.087792
C22	H42	1.094308

Total SCF energy

	Value	Units
Total Energy	-995.11655845	Eh
Nuclear Repulsion	1790.24437417	Eh
Electronic Energy	-2785.36093262	Eh
One Electron Energy	-4909.48851257	Eh
Two Electron Energy	2124.12757995	Eh
Potential Energy	-1985.96096716	Eh
Kinetic Energy	990.84440871	Eh
Virial Ratio	2.00431163
Dispersion correction	-0.018879496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.83120	-5.27114	0.56006
y	-1.33921	2.41481	1.07560
z	12.56050	-11.76912	0.79138
μ [Debye]			3.68066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11655845	Eh
Final Single Point Energy	-995.13543795
Nuclear Repulsion	1790.24437417	Eh
Dispersion correction	-0.018879496	Eh

Report data

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