Bifenazate_CONF41_water

Title:	Bifenazate_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344824
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_CONF41_water
O	2.184755	-1.453130	-0.080148
O	2.438479	2.423412	0.261385
O	1.555007	-3.140328	1.283892
N	1.719243	0.341475	1.763623
N	1.620841	-1.002539	2.016990
C	-1.457016	1.016954	-0.042290
C	0.781949	0.904449	0.891090
C	-0.513356	0.422476	0.800166
C	-2.834149	0.488971	-0.113128
C	1.154792	2.018109	0.118569
C	-1.070213	2.114454	-0.800829
C	0.226062	2.610468	-0.721621
C	2.374275	-2.324661	-1.218316
C	-3.925295	1.354799	-0.214502
C	-3.080766	-0.885088	-0.078317
C	2.176044	-1.456467	-2.441278
C	3.751001	-2.952970	-1.162462
C	-5.220401	0.862706	-0.279788
C	-4.376010	-1.377372	-0.142040
C	-5.452340	-0.505868	-0.243081
C	1.769008	-1.962595	1.066981
C	2.903584	3.481923	-0.554464
H	-0.804600	-0.421587	1.413414
H	-1.767923	2.583803	-1.482035
H	0.500153	3.454905	-1.339483
H	1.606891	-3.101224	-1.198512
H	2.672432	0.631211	1.598816
H	-3.762960	2.425554	-0.222312
H	-2.251577	-1.579476	-0.018928
H	2.916566	-0.656370	-2.489417
H	2.281563	-2.063931	-3.339585
H	1.181219	-1.010174	-2.456611
H	3.896127	-3.589654	-2.035329
H	3.881232	-3.574194	-0.276543
H	4.531659	-2.190776	-1.170292
H	1.220364	-1.278587	2.901298
H	-6.051622	1.552585	-0.348269
H	-4.543478	-2.446456	-0.121749
H	-6.462929	-0.889568	-0.291990
H	2.823808	3.240367	-1.617212
H	3.952269	3.625366	-0.305518
H	2.365606	4.412565	-0.358938

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	1.322235
O1	C13	1.445998
O2	C22	1.415054
O2	C10	1.353706
O3	C21	1.216512
N4	N5	1.371223
N4	H27	1.009791
N4	C7	1.398847
N5	H36	1.009250
N5	C21	1.358741
C6	C11	1.389066
C6	C9	1.476577
C6	C8	1.397723
C7	C10	1.405717
C7	C8	1.385056
C8	H23	1.083208
C9	C15	1.396449
C9	C14	1.396615
C10	C12	1.385405
C11	C12	1.390192
C11	H24	1.082187
C12	H25	1.081644
C13	C16	1.512842
C13	H26	1.091934
C13	C17	1.514353
C14	C18	1.386981
C14	H28	1.083019
C15	H29	1.083169
C15	C19	1.387105
C16	H31	1.089542
C16	H30	1.091259
C16	H32	1.090454
C17	H35	1.091067
C17	H34	1.089831
C17	H33	1.090103
C18	H37	1.082382
C18	C20	1.388574
C19	H38	1.082311
C19	C20	1.388602
C20	H39	1.082085
C22	H41	1.087332
C22	H42	1.092587
C22	H40	1.092770

Solvation input


CPCM Dielectric	-0.03539084Eh
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	-995.13007210	Eh
Nuclear Repulsion	1796.19286073	Eh
Electronic Energy	-2791.32293283	Eh
One Electron Energy	-4922.33911097	Eh
Two Electron Energy	2131.01617814	Eh
Potential Energy	-1985.91004949	Eh
Kinetic Energy	990.77997739	Eh
Virial Ratio	2.00439058
Dispersion correction	-0.019194191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.77441	-6.95274	0.82167
y	-0.91392	2.47319	1.55927
z	-12.39407	11.20554	-1.18853
μ [Debye]			5.40337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.1300721	Eh
Final Single Point Energy	-995.14926629
CPCM Dielectric	-0.03539084	Eh
Nuclear Repulsion	1796.19286073	Eh
Dispersion correction	-0.019194191	Eh

Report data

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