Bifenazate_CONF20_gas

Title:	Bifenazate_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345011
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_CONF20_gas
O	2.284568	-1.523040	-0.085807
O	2.551411	2.562831	0.068579
O	1.603020	-3.014013	1.470339
N	1.985685	0.474685	1.594388
N	1.894691	-0.830111	1.987018
C	-1.301781	1.029113	-0.044753
C	0.982213	0.994767	0.778357
C	-0.299811	0.474303	0.754566
C	-2.655055	0.441414	-0.056399
C	1.275300	2.117827	-0.013601
C	-0.992429	2.134141	-0.823075
C	0.288106	2.674974	-0.806108
C	2.155876	-2.469183	-1.158379
C	-3.788168	1.254354	-0.073610
C	-2.835609	-0.941771	-0.051719
C	0.711044	-2.537198	-1.618234
C	3.086560	-1.990718	-2.253917
C	-5.059529	0.703364	-0.089000
C	-4.106325	-1.494170	-0.063130
C	-5.224676	-0.673833	-0.082951
C	1.895596	-1.897197	1.128228
C	2.932656	3.654554	-0.725917
H	-0.541145	-0.369068	1.388872
H	-1.739014	2.567036	-1.475551
H	0.501391	3.528561	-1.435121
H	2.476411	-3.452908	-0.806349
H	2.921196	0.755577	1.348151
H	-3.671952	2.330641	-0.048225
H	-1.970442	-1.593367	-0.061556
H	0.351653	-1.553938	-1.925104
H	0.622268	-3.212013	-2.470265
H	0.059099	-2.917006	-0.832427
H	4.117137	-1.931415	-1.904756
H	2.790240	-1.007997	-2.622858
H	3.058185	-2.686027	-3.092679
H	1.570521	-1.005575	2.923825
H	-5.925187	1.352883	-0.094446
H	-4.222423	-2.570157	-0.064256
H	-6.217112	-1.104616	-0.092021
H	2.821601	3.445273	-1.794522
H	3.983394	3.841894	-0.516425
H	2.363129	4.557390	-0.484897

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	1.328598
O1	C13	1.436022
O2	C10	1.353972
O2	C22	1.403008
O3	C21	1.204126
N4	N5	1.365625
N4	C7	1.394040
N4	H27	1.007330
N5	C21	1.369742
N5	H36	1.006718
C6	C9	1.475424
C6	C8	1.396663
C6	C11	1.386568
C7	C10	1.405120
C7	C8	1.383848
C8	H23	1.082525
C9	C14	1.394673
C9	C15	1.394927
C10	C12	1.383124
C11	C12	1.390165
C11	H24	1.081902
C12	H25	1.081554
C13	C16	1.517772
C13	H26	1.092878
C13	C17	1.515026
C14	C18	1.385708
C14	H28	1.082841
C15	H29	1.083138
C15	C19	1.385638
C16	H32	1.089394
C16	H30	1.090931
C16	H31	1.090511
C17	H35	1.089854
C17	H33	1.089734
C17	H34	1.090717
C18	H37	1.082252
C18	C20	1.387077
C19	H38	1.082233
C19	C20	1.387103
C20	H39	1.081936
C22	H41	1.087673
C22	H42	1.094333
C22	H40	1.094554

Total SCF energy

	Value	Units
Total Energy	-995.11607624	Eh
Nuclear Repulsion	1813.59330498	Eh
Electronic Energy	-2808.70938122	Eh
One Electron Energy	-4956.11922196	Eh
Two Electron Energy	2147.40984074	Eh
Potential Energy	-1985.95865371	Eh
Kinetic Energy	990.84257748	Eh
Virial Ratio	2.00431299
Dispersion correction	-0.020276633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.92198	-2.37919	0.54279
y	-1.25190	2.29713	1.04523
z	-12.94882	12.06239	-0.88643
μ [Debye]			3.74679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11607624	Eh
Final Single Point Energy	-995.13635287
Nuclear Repulsion	1813.59330498	Eh
Dispersion correction	-0.020276633	Eh

Report data

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