Bifenazate_CONF138_gas

Title:	Bifenazate_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345024
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_CONF138_gas
O	2.092984	-2.753385	-0.261747
O	2.321791	3.101201	-0.585068
O	2.466945	-0.894943	0.975963
N	2.058105	0.574776	-1.321054
N	2.080878	-0.786653	-1.259386
C	-1.381389	1.296306	-0.108020
C	0.949046	1.230442	-0.780734
C	-0.279370	0.614068	-0.627640
C	-2.672526	0.602875	0.060830
C	1.084796	2.579100	-0.412135
C	-1.229060	2.626536	0.250677
C	-0.003040	3.263731	0.098636
C	2.138333	-3.604607	0.895589
C	-3.433470	0.784871	1.215181
C	-3.162291	-0.255863	-0.922920
C	0.795854	-3.595125	1.604149
C	2.521937	-4.982458	0.395585
C	-4.643575	0.130626	1.380914
C	-4.371052	-0.912969	-0.757670
C	-5.117692	-0.722594	0.395622
C	2.231849	-1.439845	-0.068776
C	2.574079	4.394390	-0.101673
H	-0.381695	-0.433289	-0.880795
H	-2.072420	3.187538	0.631098
H	0.083380	4.303342	0.384226
H	2.909848	-3.235478	1.575898
H	2.943633	0.996288	-1.085701
H	-3.058304	1.425283	2.003504
H	-2.600713	-0.391057	-1.838983
H	0.535933	-2.598925	1.959002
H	0.001469	-3.949246	0.945385
H	0.829303	-4.254829	2.471885
H	1.773412	-5.380217	-0.291020
H	2.601155	-5.670657	1.237000
H	3.484315	-4.968559	-0.115646
H	1.883402	-1.293083	-2.105733
H	-5.213629	0.279383	2.288802
H	-4.735739	-1.569035	-1.537456
H	-6.061633	-1.235289	0.525536
H	3.628657	4.593904	-0.278296
H	2.376488	4.476937	0.971598
H	1.984788	5.152910	-0.626345

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	1.334882
O1	C13	1.437380
O2	C22	1.403445
O2	C10	1.353755
O3	C21	1.201527
N4	N5	1.363015
N4	H27	1.008575
N4	C7	1.397088
N5	H36	1.005868
N5	C21	1.366384
C6	C11	1.386138
C6	C9	1.475260
C6	C8	1.396388
C7	C10	1.404696
C7	C8	1.382881
C8	H23	1.082365
C9	C14	1.394519
C9	C15	1.394656
C10	C12	1.383110
C11	C12	1.390057
C11	H24	1.081989
C12	H25	1.081583
C13	C17	1.515133
C13	H26	1.092846
C13	C16	1.518024
C14	C18	1.385589
C14	H28	1.082742
C15	H29	1.082968
C15	C19	1.385712
C16	H32	1.090548
C16	H30	1.088988
C16	H31	1.091063
C17	H34	1.089896
C17	H35	1.089826
C17	H33	1.090838
C18	H37	1.082290
C18	C20	1.386929
C19	C20	1.387010
C19	H38	1.082352
C20	H39	1.082016
C22	H40	1.087721
C22	H41	1.094425
C22	H42	1.094485

Total SCF energy

	Value	Units
Total Energy	-995.11709167	Eh
Nuclear Repulsion	1761.63986809	Eh
Electronic Energy	-2756.75695976	Eh
One Electron Energy	-4852.61719487	Eh
Two Electron Energy	2095.86023512	Eh
Potential Energy	-1985.95688283	Eh
Kinetic Energy	990.83979117	Eh
Virial Ratio	2.00431684
Dispersion correction	-0.017785851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92538	-0.66718	0.25819
y	-10.03088	9.87387	-0.15702
z	5.68306	-5.89607	-0.21301
μ [Debye]			0.93975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11709167	Eh
Final Single Point Energy	-995.13487752
Nuclear Repulsion	1761.63986809	Eh
Dispersion correction	-0.017785851	Eh

Report data

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