Bifenazate_CONF171_gas

Title:	Bifenazate_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345015
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_CONF171_gas
O	2.181145	-2.732156	0.835453
O	2.181582	2.993611	-0.417560
O	2.489369	-1.254286	-0.851250
N	1.868641	0.745085	0.932304
N	1.836399	-0.588159	1.221663
C	-1.612773	1.335610	-0.231666
C	0.754393	1.298140	0.297582
C	-0.505553	0.732809	0.370023
C	-2.948626	0.719410	-0.122450
C	0.918159	2.508260	-0.397690
C	-1.430340	2.524731	-0.920080
C	-0.171061	3.106915	-1.003417
C	2.552888	-3.847295	0.008117
C	-3.386836	0.170954	1.082710
C	-3.810682	0.677846	-1.217937
C	4.063566	-3.983222	-0.045235
C	1.880908	-5.064139	0.610866
C	-4.644620	-0.400654	1.189813
C	-5.070161	0.109844	-1.111655
C	-5.493132	-0.432424	0.093041
C	2.200556	-1.516220	0.285496
C	2.444714	4.145975	-1.173393
H	-0.627436	-0.213827	0.879748
H	-2.275204	3.027025	-1.372366
H	-0.061538	4.039482	-1.539985
H	2.169396	-3.680210	-1.001322
H	2.752829	1.053272	0.555176
H	-2.743847	0.216355	1.952941
H	-3.479783	1.073288	-2.170128
H	4.337181	-4.847501	-0.651121
H	4.527877	-3.107033	-0.495139
H	4.480437	-4.128979	0.952409
H	0.797790	-4.947188	0.639242
H	2.233092	-5.252155	1.625980
H	2.105446	-5.945759	0.010808
H	1.796204	-0.842381	2.194598
H	-4.967296	-0.813303	2.136940
H	-5.720150	0.082298	-1.976594
H	-6.476141	-0.876784	0.176093
H	3.512667	4.335874	-1.091515
H	1.906411	5.019666	-0.792750
H	2.193255	4.011624	-2.229990

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	1.334665
O1	C13	1.437433
O2	C22	1.403020
O2	C10	1.353587
O3	C21	1.201754
N4	N5	1.364664
N4	H27	1.009452
N4	C7	1.396528
N5	H36	1.006403
N5	C21	1.367595
C6	C8	1.396902
C6	C9	1.475172
C6	C11	1.386075
C7	C10	1.405209
C7	C8	1.382863
C8	H23	1.082033
C9	C15	1.394618
C9	C14	1.394720
C10	C12	1.382640
C11	C12	1.389844
C11	H24	1.081969
C12	H25	1.081472
C13	C16	1.517719
C13	H26	1.092680
C13	C17	1.515115
C14	H28	1.082958
C14	C18	1.385723
C15	H29	1.082837
C15	C19	1.385716
C16	H31	1.088901
C16	H30	1.090386
C16	H32	1.091018
C17	H35	1.089835
C17	H34	1.090798
C17	H33	1.089783
C18	H37	1.082335
C18	C20	1.387044
C19	C20	1.387174
C19	H38	1.082296
C20	H39	1.081970
C22	H41	1.094530
C22	H42	1.094385
C22	H40	1.087791

Total SCF energy

	Value	Units
Total Energy	-995.11751007	Eh
Nuclear Repulsion	1732.51468428	Eh
Electronic Energy	-2727.63219435	Eh
One Electron Energy	-4794.37252607	Eh
Two Electron Energy	2066.74033172	Eh
Potential Energy	-1985.95421682	Eh
Kinetic Energy	990.83670676	Eh
Virial Ratio	2.00432039
Dispersion correction	-0.017020913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.38547	-5.87620	0.50927
y	-11.04848	10.91789	-0.13059
z	-1.65265	1.97772	0.32507
μ [Debye]			1.57116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11751007	Eh
Final Single Point Energy	-995.13453098
Nuclear Repulsion	1732.51468428	Eh
Dispersion correction	-0.017020913	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License