Bifenazate_CONF345_water

Title:	Bifenazate_CONF345_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344833
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_CONF345_water
O	2.000972	-2.823076	-0.186940
O	2.192954	3.293400	-0.435884
O	2.405453	-1.382965	1.508884
N	2.138567	0.645911	-0.307909
N	2.111152	-0.678476	-0.638682
C	-1.498187	1.412953	-0.170579
C	0.925740	1.338143	-0.302410
C	-0.297476	0.696088	-0.207273
C	-2.785692	0.701872	-0.044332
C	0.958318	2.744788	-0.356487
C	-1.447581	2.797836	-0.242969
C	-0.226907	3.459031	-0.334717
C	2.162514	-3.986024	0.657422
C	-2.907584	-0.414391	0.786116
C	-3.914623	1.132597	-0.744576
C	1.365880	-5.093595	0.003190
C	3.632693	-4.329808	0.788632
C	-4.119534	-1.076464	0.914967
C	-5.126619	0.470550	-0.616009
C	-5.235312	-0.636724	0.214887
C	2.187124	-1.616227	0.339044
C	2.296699	4.702201	-0.522425
H	-0.329194	-0.385834	-0.181747
H	-2.356716	3.383509	-0.203555
H	-0.221244	4.539865	-0.376970
H	1.739354	-3.770906	1.640778
H	2.907197	1.132804	-0.743475
H	-2.052190	-0.758389	1.354667
H	-3.841753	1.983187	-1.411007
H	1.431504	-5.995216	0.611161
H	0.311724	-4.830145	-0.086745
H	1.751182	-5.331444	-0.989539
H	3.746121	-5.216782	1.412077
H	4.203148	-3.526160	1.254368
H	4.072947	-4.547426	-0.185800
H	1.783231	-0.947011	-1.559739
H	-4.193834	-1.933429	1.571955
H	-5.986924	0.817025	-1.174015
H	-6.181306	-1.152245	0.316026
H	3.357861	4.930185	-0.587713
H	1.885489	5.194659	0.362031
H	1.797520	5.093218	-1.412265

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	C13	1.446199
O1	C21	1.329585
O2	C22	1.415264
O2	C10	1.353368
O3	C21	1.212685
N4	N5	1.365344
N4	H27	1.008749
N4	C7	1.396483
N5	H36	1.013898
N5	C21	1.356870
C6	C9	1.476226
C6	C11	1.387697
C6	C8	1.398910
C7	C10	1.408061
C7	C8	1.384754
C8	H23	1.082688
C9	C15	1.396550
C9	C14	1.396619
C10	C12	1.383971
C11	C12	1.391273
C11	H24	1.082170
C12	H25	1.081674
C13	C16	1.513063
C13	H26	1.091938
C13	C17	1.515530
C14	H28	1.083182
C14	C18	1.386999
C15	H29	1.083025
C15	C19	1.387000
C16	H32	1.091119
C16	H30	1.089429
C16	H31	1.090293
C17	H33	1.090079
C17	H34	1.090036
C17	H35	1.091192
C18	H37	1.082378
C18	C20	1.388684
C19	C20	1.388617
C19	H38	1.082377
C20	H39	1.082079
C22	H40	1.087338
C22	H41	1.092644
C22	H42	1.092652

Solvation input


CPCM Dielectric	-0.04125683Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13160837	Eh
Nuclear Repulsion	1731.18536178	Eh
Electronic Energy	-2726.31697015	Eh
One Electron Energy	-4792.59659667	Eh
Two Electron Energy	2066.27962652	Eh
Potential Energy	-1985.90463895	Eh
Kinetic Energy	990.77303058	Eh
Virial Ratio	2.00439917
Dispersion correction	-0.017021327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.68094	-3.69034	-0.00940
y	-10.70894	10.91349	0.20455
z	-0.51268	-1.26123	-1.77390
μ [Debye]			4.53884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13160837	Eh
Final Single Point Energy	-995.1486297
CPCM Dielectric	-0.04125683	Eh
Nuclear Repulsion	1731.18536178	Eh
Dispersion correction	-0.017021327	Eh

Report data

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