Bifenazate_CONF117_water

Title:	Bifenazate_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344880
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_CONF117_water
O	1.949382	-2.736470	0.097463
O	2.260874	3.059422	-0.698437
O	2.316259	-0.769652	1.151833
N	2.021683	0.472257	-1.269594
N	2.045619	-0.883515	-1.097690
C	-1.464102	1.275757	-0.265090
C	0.900595	1.166225	-0.809944
C	-0.335408	0.557174	-0.670014
C	-2.764866	0.593853	-0.115488
C	1.019312	2.542047	-0.540829
C	-1.328657	2.632636	-0.004171
C	-0.094567	3.260017	-0.138867
C	2.094062	-3.500935	1.318728
C	-3.952096	1.225687	-0.491834
C	-2.840412	-0.698482	0.408650
C	1.281703	-4.762000	1.126096
C	3.559917	-3.783562	1.576297
C	-5.174526	0.586422	-0.348277
C	-4.062720	-1.337903	0.552392
C	-5.236056	-0.698416	0.174814
C	2.116120	-1.421711	0.147454
C	2.472457	4.413521	-0.345366
H	-0.433832	-0.496407	-0.899798
H	-2.176142	3.214715	0.333530
H	-0.018524	4.314821	0.088671
H	1.674112	-2.925050	2.145916
H	2.909451	0.907732	-1.067308
H	-3.919918	2.220295	-0.919041
H	-1.937189	-1.205072	0.725917
H	1.338340	-5.369614	2.028545
H	0.231125	-4.535691	0.942781
H	1.659743	-5.360114	0.295753
H	3.663847	-4.371176	2.488363
H	4.135757	-2.867475	1.709019
H	3.999433	-4.354268	0.756795
H	1.797485	-1.455562	-1.891675
H	-6.081220	1.092321	-0.654030
H	-4.098291	-2.336662	0.967931
H	-6.189888	-1.197002	0.286890
H	2.239473	4.599540	0.706029
H	1.884030	5.093578	-0.966014
H	3.528029	4.614742	-0.511499

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	1.326232
O1	C13	1.448043
O2	C22	1.415278
O2	C10	1.354250
O3	C21	1.214090
N4	N5	1.366836
N4	H27	1.009302
N4	C7	1.396319
N5	C21	1.358311
N5	H36	1.009564
C6	C9	1.476266
C6	C11	1.388360
C6	C8	1.397954
C7	C10	1.406913
C7	C8	1.385001
C8	H23	1.082830
C9	C14	1.396555
C9	C15	1.396624
C10	C12	1.384840
C11	C12	1.390945
C11	H24	1.082169
C12	H25	1.081743
C13	C16	1.512389
C13	C17	1.514909
C13	H26	1.091898
C14	H28	1.082953
C14	C18	1.386940
C15	H29	1.083099
C15	C19	1.386924
C16	H32	1.090928
C16	H30	1.089411
C16	H31	1.090199
C17	H33	1.089934
C17	H34	1.090148
C17	H35	1.091083
C18	C20	1.388603
C18	H37	1.082364
C19	H38	1.082339
C19	C20	1.388606
C20	H39	1.082102
C22	H42	1.087346
C22	H40	1.092848
C22	H41	1.092670

Solvation input


CPCM Dielectric	-0.03723347Eh
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	-995.13207276	Eh
Nuclear Repulsion	1754.43995887	Eh
Electronic Energy	-2749.57203163	Eh
One Electron Energy	-4839.39202618	Eh
Two Electron Energy	2089.81999456	Eh
Potential Energy	-1985.91187783	Eh
Kinetic Energy	990.77980507	Eh
Virial Ratio	2.00439277
Dispersion correction	-0.017651311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.07944	-3.84679	0.23265
y	-9.85766	9.48032	-0.37733
z	6.08160	-6.52749	-0.44589
μ [Debye]			1.59815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13207276	Eh
Final Single Point Energy	-995.14972407
CPCM Dielectric	-0.03723347	Eh
Nuclear Repulsion	1754.43995887	Eh
Dispersion correction	-0.017651311	Eh

Report data

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