Bifenazate_CONF100_gas

Title:	Bifenazate_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345034
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_CONF100_gas
O	2.271521	-2.515909	1.068470
O	2.234806	3.066615	-0.866151
O	2.421364	-1.301510	-0.836013
N	2.107546	0.957095	0.719512
N	2.144081	-0.318741	1.193371
C	-1.458816	1.278009	-0.275291
C	0.935107	1.393128	0.100315
C	-0.288800	0.783611	0.305282
C	-2.745904	0.593015	-0.053035
C	0.997943	2.538842	-0.710944
C	-1.378874	2.411734	-1.068498
C	-0.156561	3.036918	-1.286212
C	2.370855	-3.759424	0.356505
C	-2.828567	-0.799029	-0.075969
C	-3.913486	1.319593	0.178353
C	2.848909	-4.784229	1.364994
C	1.032006	-4.130324	-0.255549
C	-4.038253	-1.443715	0.126341
C	-5.124547	0.676398	0.377235
C	-5.192445	-0.708708	0.353054
C	2.289459	-1.387186	0.355381
C	2.389515	4.163086	-1.727425
H	-0.344516	-0.084693	0.948589
H	-2.263831	2.800253	-1.554871
H	-0.124017	3.910073	-1.923508
H	3.113643	-3.653412	-0.438496
H	2.957481	1.240524	0.256506
H	-1.939056	-1.381750	-0.281583
H	-3.866636	2.400309	0.226488
H	2.976278	-5.750685	0.877929
H	3.807211	-4.500343	1.799381
H	2.128938	-4.910697	2.174764
H	1.112978	-5.088798	-0.769080
H	0.708045	-3.392124	-0.987521
H	0.263085	-4.226839	0.512737
H	2.103324	-0.445599	2.190634
H	-4.081328	-2.524665	0.095573
H	-6.017185	1.259964	0.561552
H	-6.137791	-1.211359	0.509329
H	3.449680	4.406571	-1.736469
H	1.834341	5.040461	-1.380959
H	2.075532	3.930708	-2.749828

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	1.335228
O1	C13	1.436346
O2	C10	1.353685
O2	C22	1.402846
O3	C21	1.201732
N4	N5	1.361483
N4	H27	1.008512
N4	C7	1.395759
N5	H36	1.006125
N5	C21	1.365627
C6	C11	1.385966
C6	C8	1.396579
C6	C9	1.474859
C7	C10	1.405258
C7	C8	1.382560
C8	H23	1.082081
C9	C14	1.394685
C9	C15	1.394526
C10	C12	1.382712
C11	C12	1.390073
C11	H24	1.081968
C12	H25	1.081483
C13	H26	1.093160
C13	C17	1.518122
C13	C16	1.515193
C14	C18	1.385601
C14	H28	1.083084
C15	C19	1.385613
C15	H29	1.082801
C16	H30	1.089721
C16	H31	1.089783
C16	H32	1.090908
C17	H33	1.090387
C17	H34	1.088886
C17	H35	1.091246
C18	C20	1.387009
C18	H37	1.082245
C19	H38	1.082278
C19	C20	1.386980
C20	H39	1.082016
C22	H40	1.087804
C22	H41	1.094552
C22	H42	1.094483

Total SCF energy

	Value	Units
Total Energy	-995.11745578	Eh
Nuclear Repulsion	1754.10423330	Eh
Electronic Energy	-2749.22168908	Eh
One Electron Energy	-4837.47464252	Eh
Two Electron Energy	2088.25295343	Eh
Potential Energy	-1985.95986346	Eh
Kinetic Energy	990.84240768	Eh
Virial Ratio	2.00431456
Dispersion correction	-0.017772326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.72006	-1.31328	0.40678
y	-11.36408	11.34382	-0.02026
z	-1.04610	1.37414	0.32804
μ [Debye]			1.32926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11745578	Eh
Final Single Point Energy	-995.13522811
Nuclear Repulsion	1754.1042333	Eh
Dispersion correction	-0.017772326	Eh

Report data

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