Bifenazate_CONF63_gas

Title:	Bifenazate_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344967
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_CONF63_gas
O	2.237641	-1.517265	0.102879
O	2.399514	2.548684	0.082461
O	1.675993	-2.987878	1.726628
N	1.715723	0.532994	1.652659
N	1.594254	-0.755497	2.083555
C	-1.457978	1.051677	-0.210467
C	0.767981	1.027712	0.756874
C	-0.514884	0.516561	0.670537
C	-2.826514	0.502510	-0.262169
C	1.126099	2.110778	-0.064219
C	-1.083482	2.113884	-1.019132
C	0.201172	2.639784	-0.945978
C	2.443794	-2.552885	-0.870782
C	-3.479705	0.315801	-1.479976
C	-3.505476	0.164764	0.908465
C	2.252266	-1.895124	-2.222757
C	3.822642	-3.164169	-0.706732
C	-4.768306	-0.191818	-1.526567
C	-4.792783	-0.346080	0.863467
C	-5.430942	-0.526098	-0.354629
C	1.827476	-1.865147	1.317616
C	2.849880	3.587794	-0.745441
H	-0.785757	-0.333346	1.283912
H	-1.800524	2.564754	-1.692394
H	0.459914	3.473892	-1.584165
H	1.685681	-3.327451	-0.728641
H	2.665058	0.805394	1.450710
H	-2.962835	0.548909	-2.402672
H	-3.028495	0.327441	1.866943
H	2.991922	-1.110949	-2.390607
H	2.362766	-2.635558	-3.015031
H	1.260538	-1.452033	-2.309280
H	3.934433	-3.639935	0.266292
H	4.602447	-2.409519	-0.821610
H	3.983053	-3.928042	-1.468315
H	1.312451	-0.905313	3.037839
H	-5.253555	-0.334765	-2.483327
H	-5.302849	-0.595290	1.784963
H	-6.436827	-0.923041	-0.390428
H	3.891484	3.764699	-0.486913
H	2.289567	4.514038	-0.584997
H	2.793006	3.323896	-1.806173

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	1.328474
O1	C13	1.436323
O2	C22	1.402855
O2	C10	1.354571
O3	C21	1.204476
N4	N5	1.364051
N4	H27	1.008078
N4	C7	1.394773
N5	H36	1.006238
N5	C21	1.368349
C6	C9	1.475516
C6	C8	1.397120
C6	C11	1.386532
C7	C10	1.405516
C7	C8	1.383644
C8	H23	1.082563
C9	C15	1.394792
C9	C14	1.394479
C10	C12	1.383053
C11	C12	1.390057
C11	H24	1.081996
C12	H25	1.081650
C13	H26	1.093111
C13	C16	1.515641
C13	C17	1.517169
C14	C18	1.385763
C14	H28	1.082987
C15	H29	1.082892
C15	C19	1.385693
C16	H31	1.090023
C16	H30	1.090961
C16	H32	1.089651
C17	H33	1.088865
C17	H34	1.091233
C17	H35	1.090524
C18	C20	1.387180
C18	H37	1.082262
C19	C20	1.386871
C19	H38	1.082325
C20	H39	1.081966
C22	H40	1.087691
C22	H41	1.094359
C22	H42	1.094545

Total SCF energy

	Value	Units
Total Energy	-995.11632618	Eh
Nuclear Repulsion	1784.10598842	Eh
Electronic Energy	-2779.22231460	Eh
One Electron Energy	-4897.25799727	Eh
Two Electron Energy	2118.03568268	Eh
Potential Energy	-1985.94826495	Eh
Kinetic Energy	990.83193877	Eh
Virial Ratio	2.00432403
Dispersion correction	-0.018596233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.91590	-7.24434	0.67155
y	-2.48829	3.45520	0.96691
z	-11.62765	10.78875	-0.83890
μ [Debye]			3.67432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11632618	Eh
Final Single Point Energy	-995.13492241
Nuclear Repulsion	1784.10598842	Eh
Dispersion correction	-0.018596233	Eh

Report data

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