Bifenazate_CONF282_gas

Title:	Bifenazate_CONF282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344999
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_CONF282_gas
O	2.511261	-1.951446	-0.058118
O	2.301133	2.889114	-0.194207
O	1.711867	-2.859480	1.847712
N	2.004787	0.466690	0.817502
N	1.861557	-0.622872	1.614136
C	-1.502410	1.234650	-0.119636
C	0.879965	1.121044	0.339707
C	-0.384272	0.557300	0.374108
C	-2.834097	0.602574	-0.060292
C	1.035003	2.408268	-0.208558
C	-1.329845	2.501296	-0.654119
C	-0.067255	3.083587	-0.696787
C	2.687672	-3.242408	-0.662585
C	-3.963218	1.343831	0.286778
C	-2.995585	-0.754098	-0.340761
C	1.378567	-3.722843	-1.261803
C	3.774165	-3.073073	-1.705050
C	-5.212731	0.748435	0.353961
C	-4.243781	-1.351472	-0.270869
C	-5.358389	-0.602859	0.077456
C	2.002297	-1.909872	1.164663
C	2.530325	4.179882	-0.695775
H	-0.517401	-0.420449	0.818397
H	-2.172678	3.038388	-1.068304
H	0.036634	4.070252	-1.127387
H	3.019162	-3.951351	0.100246
H	2.816418	1.030237	1.006168
H	-3.856615	2.392566	0.534448
H	-2.136941	-1.343460	-0.637821
H	0.618292	-3.868995	-0.495775
H	1.003643	-3.011113	-1.998910
H	1.527914	-4.679159	-1.764018
H	3.971883	-4.028181	-2.191554
H	4.705166	-2.728034	-1.255802
H	3.478837	-2.358345	-2.473896
H	1.397391	-0.524738	2.507586
H	-6.074135	1.340092	0.635246
H	-4.346777	-2.404878	-0.496331
H	-6.332844	-1.069520	0.134288
H	2.268310	4.261547	-1.755125
H	3.595122	4.373295	-0.586857
H	1.976921	4.942389	-0.138553

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	1.325129
O1	C13	1.436344
O2	C10	1.354439
O2	C22	1.403632
O3	C21	1.205264
N4	H27	1.005945
N4	N5	1.357308
N4	C7	1.386251
N5	C21	1.370475
N5	H36	1.011599
C6	C9	1.475274
C6	C11	1.385584
C6	C8	1.397433
C7	C10	1.407685
C7	C8	1.384661
C8	H23	1.082178
C9	C14	1.394573
C9	C15	1.394740
C10	C12	1.381809
C11	C12	1.391049
C11	H24	1.081843
C12	H25	1.081535
C13	H26	1.092885
C13	C16	1.517773
C13	C17	1.515214
C14	H28	1.082843
C14	C18	1.385746
C15	C19	1.385545
C15	H29	1.082987
C16	H32	1.090442
C16	H31	1.091079
C16	H30	1.089118
C17	H34	1.089788
C17	H35	1.090495
C17	H33	1.089959
C18	H37	1.082218
C18	C20	1.386963
C19	C20	1.387120
C19	H38	1.082176
C20	H39	1.081926
C22	H42	1.094609
C22	H41	1.087688
C22	H40	1.094323

Total SCF energy

	Value	Units
Total Energy	-995.11503823	Eh
Nuclear Repulsion	1755.64414656	Eh
Electronic Energy	-2750.75918479	Eh
One Electron Energy	-4840.30369772	Eh
Two Electron Energy	2089.54451293	Eh
Potential Energy	-1985.95298592	Eh
Kinetic Energy	990.83794769	Eh
Virial Ratio	2.00431664
Dispersion correction	-0.017642676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.77810	-4.24248	0.53562
y	-4.63903	5.78326	1.14423
z	-9.59863	8.99673	-0.60190
μ [Debye]			3.55710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11503823	Eh
Final Single Point Energy	-995.1326809
Nuclear Repulsion	1755.64414656	Eh
Dispersion correction	-0.017642676	Eh

Report data

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