Bifenazate_CONF258_gas

Title:	Bifenazate_CONF258_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345005
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_CONF258_gas
O	2.316581	-1.864069	0.337806
O	2.371272	2.951449	-0.273224
O	1.762486	-3.008933	-1.528183
N	2.146206	0.407031	-0.934600
N	2.060271	-0.774910	-1.594272
C	-1.374721	1.180972	-0.068833
C	1.003933	1.085648	-0.548651
C	-0.241251	0.481763	-0.491395
C	-2.682006	0.500952	0.001563
C	1.120743	2.438676	-0.178354
C	-1.239559	2.512462	0.290802
C	0.001823	3.137512	0.232307
C	2.204876	-3.036790	1.158553
C	-2.782860	-0.809524	0.468845
C	-3.850403	1.151833	-0.393697
C	3.113309	-2.809740	2.349463
C	0.756250	-3.244262	1.563170
C	-4.010740	-1.447737	0.538780
C	-5.079381	0.516020	-0.321477
C	-5.165276	-0.787475	0.144919
C	2.021556	-1.985023	-0.948862
C	2.567077	4.300703	0.059099
H	-0.349911	-0.548651	-0.804034
H	-2.094311	3.069898	0.649890
H	0.076483	4.176002	0.525476
H	2.552239	-3.905133	0.593628
H	2.976529	0.943133	-1.113955
H	-1.892662	-1.326832	0.805664
H	-3.792137	2.159475	-0.785805
H	3.085388	-3.678060	3.007634
H	4.146652	-2.660856	2.036940
H	2.801941	-1.939009	2.927715
H	0.374898	-2.375646	2.102994
H	0.670050	-4.112056	2.217707
H	0.122641	-3.425531	0.695271
H	1.684277	-0.782524	-2.533442
H	-4.066462	-2.462714	0.910178
H	-5.972159	1.037791	-0.640934
H	-6.124254	-1.285528	0.199571
H	2.316285	4.507054	1.104101
H	1.983555	4.971133	-0.579804
H	3.623771	4.510194	-0.091308

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	1.435750
O1	C21	1.325588
O2	C22	1.403305
O2	C10	1.354902
O3	C21	1.204625
N4	N5	1.356295
N4	H27	1.004495
N4	C7	1.383570
N5	C21	1.372015
N5	H36	1.011667
C6	C8	1.397214
C6	C9	1.475255
C6	C11	1.385811
C7	C10	1.407640
C7	C8	1.385077
C8	H23	1.082268
C9	C15	1.394643
C9	C14	1.394945
C10	C12	1.381664
C11	C12	1.391093
C11	H24	1.081795
C12	H25	1.081658
C13	C17	1.518314
C13	C16	1.514948
C13	H26	1.092621
C14	C18	1.385603
C14	H28	1.083285
C15	H29	1.082814
C15	C19	1.385590
C16	H31	1.089787
C16	H32	1.090641
C16	H30	1.089930
C17	H35	1.089756
C17	H33	1.091482
C17	H34	1.090374
C18	C20	1.387093
C18	H37	1.082229
C19	H38	1.082289
C19	C20	1.387084
C20	H39	1.081981
C22	H42	1.087709
C22	H40	1.094306
C22	H41	1.094610

Total SCF energy

	Value	Units
Total Energy	-995.11458669	Eh
Nuclear Repulsion	1776.70592911	Eh
Electronic Energy	-2771.82051580	Eh
One Electron Energy	-4882.38563554	Eh
Two Electron Energy	2110.56511974	Eh
Potential Energy	-1985.95409046	Eh
Kinetic Energy	990.83950377	Eh
Virial Ratio	2.00431461
Dispersion correction	-0.018705091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.08073	-1.64414	0.43659
y	-2.91595	4.12748	1.21153
z	10.57320	-10.05636	0.51684
μ [Debye]			3.52710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11458669	Eh
Final Single Point Energy	-995.13329178
Nuclear Repulsion	1776.70592911	Eh
Dispersion correction	-0.018705091	Eh

Report data

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