Bifenazate_CONF104_water

Title:	Bifenazate_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344881
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_CONF104_water
O	2.250659	-2.485633	1.068447
O	2.248286	3.041809	-0.810728
O	2.394260	-1.163675	-0.762134
N	2.076090	0.998959	0.885425
N	2.138337	-0.296012	1.316969
C	-1.450598	1.237752	-0.264733
C	0.929212	1.397754	0.193057
C	-0.298070	0.784651	0.384046
C	-2.746937	0.568106	-0.039961
C	1.014165	2.500942	-0.675252
C	-1.347350	2.327982	-1.118464
C	-0.122637	2.953272	-1.323844
C	2.371169	-3.697305	0.285246
C	-2.827894	-0.820471	0.083322
C	-3.926020	1.311048	0.053202
C	2.888727	-4.759054	1.230226
C	1.030873	-4.064016	-0.318805
C	-4.048549	-1.445996	0.290409
C	-5.146498	0.685912	0.260536
C	-5.213609	-0.695843	0.380362
C	2.266193	-1.318000	0.435412
C	2.422376	4.086328	-1.749865
H	-0.367734	-0.050677	1.069754
H	-2.215612	2.690307	-1.653361
H	-0.072404	3.790219	-2.007207
H	3.104736	-3.531885	-0.506548
H	2.946197	1.318484	0.484302
H	-1.931152	-1.421985	-0.003366
H	-3.887106	2.391004	-0.017667
H	3.033873	-5.689513	0.681953
H	3.848504	-4.477738	1.664005
H	2.183567	-4.954406	2.039529
H	1.133779	-4.980755	-0.899887
H	0.655263	-3.291673	-0.989704
H	0.284841	-4.241079	0.457485
H	2.003985	-0.469520	2.301868
H	-4.089874	-2.524261	0.374067
H	-6.046485	1.282182	0.338022
H	-6.165719	-1.183777	0.543114
H	1.838685	4.971863	-1.487160
H	2.155560	3.770767	-2.761534
H	3.478048	4.346104	-1.730952

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	1.328285
O1	C13	1.447783
O2	C10	1.354232
O2	C22	1.415382
O3	C21	1.214221
N4	N5	1.366402
N4	H27	1.009991
N4	C7	1.397763
N5	H36	1.009050
N5	C21	1.355710
C6	C11	1.388567
C6	C8	1.398047
C6	C9	1.476294
C7	C10	1.406485
C7	C8	1.385133
C8	H23	1.082969
C9	C14	1.396388
C9	C15	1.396739
C10	C12	1.384772
C11	C12	1.390356
C11	H24	1.082254
C12	H25	1.081660
C13	H26	1.091981
C13	C17	1.515173
C13	C16	1.512668
C14	C18	1.387143
C14	H28	1.083273
C15	C19	1.386849
C15	H29	1.082978
C16	H30	1.089690
C16	H31	1.090172
C16	H32	1.091047
C17	H33	1.090255
C17	H34	1.089817
C17	H35	1.091119
C18	H37	1.082295
C18	C20	1.388591
C19	H38	1.082367
C19	C20	1.388564
C20	H39	1.082165
C22	H42	1.087329
C22	H40	1.092649
C22	H41	1.092815

Solvation input


CPCM Dielectric	-0.03714946Eh
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	-995.13206046	Eh
Nuclear Repulsion	1757.77469391	Eh
Electronic Energy	-2752.90675437	Eh
One Electron Energy	-4846.11335885	Eh
Two Electron Energy	2093.20660448	Eh
Potential Energy	-1985.90729978	Eh
Kinetic Energy	990.77523933	Eh
Virial Ratio	2.00439739
Dispersion correction	-0.017876460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.86158	-1.55935	0.30224
y	-11.53009	11.39631	-0.13377
z	-1.83680	2.39231	0.55551
μ [Debye]			1.64302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13206046	Eh
Final Single Point Energy	-995.14993692
CPCM Dielectric	-0.03714946	Eh
Nuclear Repulsion	1757.77469391	Eh
Dispersion correction	-0.017876460	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License