Bifenazate_CONF142_gas

Title:	Bifenazate_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345021
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_CONF142_gas
O	2.143561	-2.766818	0.062550
O	2.307856	3.061241	-0.811616
O	2.437399	-0.807585	1.157930
N	2.087453	0.466328	-1.262465
N	2.104189	-0.884539	-1.086974
C	-1.397372	1.284293	-0.256590
C	0.955704	1.165228	-0.836290
C	-0.273160	0.557581	-0.654648
C	-2.689115	0.601430	-0.053219
C	1.069284	2.549107	-0.620450
C	-1.267035	2.648193	-0.048041
C	-0.040497	3.276714	-0.230333
C	2.187354	-3.520412	1.286346
C	-3.143664	-0.361510	-0.953665
C	-3.486058	0.900218	1.051364
C	0.829811	-3.495783	1.964735
C	2.622465	-4.921441	0.909006
C	-4.354005	-1.006381	-0.755604
C	-4.697368	0.257541	1.250044
C	-5.136757	-0.699654	0.347671
C	2.244023	-1.438544	0.153871
C	2.525157	4.415249	-0.513705
H	-0.359565	-0.512639	-0.790093
H	-2.127369	3.240101	0.235219
H	0.028728	4.343403	-0.065393
H	2.931843	-3.073143	1.949567
H	2.962729	0.910414	-1.029992
H	-2.552768	-0.590457	-1.831891
H	-3.138610	1.625330	1.776499
H	0.060986	-3.925626	1.320919
H	0.862424	-4.082507	2.883482
H	0.533844	-2.482784	2.233096
H	2.710004	-5.534451	1.805975
H	3.592371	-4.918017	0.412051
H	1.898828	-5.399614	0.247531
H	1.978117	-1.461562	-1.901153
H	-4.691022	-1.745489	-1.470852
H	-5.296211	0.498733	2.118691
H	-6.081501	-1.203663	0.503351
H	2.291602	4.649585	0.529611
H	1.942273	5.078252	-1.160854
H	3.581980	4.607222	-0.685140

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	1.335194
O1	C13	1.437880
O2	C22	1.403320
O2	C10	1.353841
O3	C21	1.201515
N4	H27	1.008645
N4	C7	1.396761
N4	N5	1.362321
N5	C21	1.366079
N5	H36	1.005851
C6	C11	1.385895
C6	C8	1.396572
C6	C9	1.475216
C7	C10	1.405208
C7	C8	1.382872
C8	H23	1.082212
C9	C15	1.394452
C9	C14	1.394515
C10	C12	1.383191
C11	H24	1.082019
C11	C12	1.390203
C12	H25	1.081583
C13	C17	1.514790
C13	H26	1.092783
C13	C16	1.517808
C14	H28	1.082985
C14	C18	1.385645
C15	C19	1.385561
C15	H29	1.082741
C16	H31	1.090598
C16	H32	1.088936
C16	H30	1.091034
C17	H34	1.089814
C17	H33	1.089953
C17	H35	1.090802
C18	C20	1.387083
C18	H37	1.082331
C19	H38	1.082282
C19	C20	1.386925
C20	H39	1.082036
C22	H42	1.087712
C22	H40	1.094518
C22	H41	1.094591

Total SCF energy

	Value	Units
Total Energy	-995.11738676	Eh
Nuclear Repulsion	1757.99553421	Eh
Electronic Energy	-2753.11292097	Eh
One Electron Energy	-4845.34175529	Eh
Two Electron Energy	2092.22883432	Eh
Potential Energy	-1985.95497251	Eh
Kinetic Energy	990.83758576	Eh
Virial Ratio	2.00431938
Dispersion correction	-0.017679506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.10274	-0.79429	0.30845
y	-9.52297	9.35057	-0.17240
z	6.30526	-6.54447	-0.23921
μ [Debye]			1.08461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11738676	Eh
Final Single Point Energy	-995.13506627
Nuclear Repulsion	1757.99553421	Eh
Dispersion correction	-0.017679506	Eh

Report data

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