Bifenazate_CONF266_water

Title:	Bifenazate_CONF266_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344861
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_CONF266_water
O	2.456950	-1.896040	0.483595
O	2.309577	2.934693	-0.311025
O	1.749798	-3.105289	-1.286309
N	2.090857	0.343116	-0.815922
N	1.946509	-0.868773	-1.431812
C	-1.463654	1.212718	-0.147733
C	0.931622	1.062937	-0.522928
C	-0.319888	0.471913	-0.465791
C	-2.786908	0.558974	-0.100905
C	1.053204	2.437775	-0.241847
C	-1.325502	2.568015	0.116161
C	-0.074996	3.176091	0.069166
C	2.561634	-3.069756	1.324421
C	-3.924768	1.219282	-0.569828
C	-2.935056	-0.732029	0.410898
C	3.604555	-2.745960	2.371123
C	1.210038	-3.390324	1.928499
C	-5.170065	0.610447	-0.527279
C	-4.180593	-1.341185	0.453605
C	-5.304175	-0.673129	-0.014684
C	2.024527	-2.044160	-0.757074
C	2.498440	4.317590	-0.076041
H	-0.422543	-0.581006	-0.696202
H	-2.187112	3.166894	0.380739
H	0.000049	4.232666	0.288215
H	2.909633	-3.909376	0.719875
H	2.846125	0.885551	-1.208785
H	-3.834278	2.211781	-0.993559
H	-2.072770	-1.260500	0.798915
H	3.303768	-1.900684	2.992031
H	3.740735	-3.607786	3.023752
H	4.569595	-2.519092	1.917422
H	0.840362	-2.556439	2.527408
H	1.299992	-4.258031	2.582224
H	0.465782	-3.627710	1.168291
H	1.489763	-0.903524	-2.336564
H	-6.036329	1.137681	-0.905553
H	-4.274023	-2.338498	0.863579
H	-6.275576	-1.148725	0.019459
H	2.197550	4.602372	0.935067
H	1.951856	4.931401	-0.796102
H	3.562876	4.507548	-0.190431

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	1.447604
O1	C21	1.322191
O2	C10	1.352844
O2	C22	1.415377
O3	C21	1.217194
N4	H27	1.009459
N4	N5	1.367052
N4	C7	1.395641
N5	H36	1.014101
N5	C21	1.357532
C6	C9	1.476677
C6	C11	1.387644
C6	C8	1.399340
C7	C10	1.408534
C7	C8	1.385226
C8	H23	1.082712
C9	C14	1.396646
C9	C15	1.396631
C10	C12	1.383718
C11	C12	1.391305
C11	H24	1.082141
C12	H25	1.081649
C13	C17	1.514756
C13	H26	1.091577
C13	C16	1.512651
C14	H28	1.082955
C14	C18	1.386815
C15	C19	1.387176
C15	H29	1.083225
C16	H31	1.089593
C16	H30	1.091096
C16	H32	1.090237
C17	H34	1.090121
C17	H35	1.090039
C17	H33	1.091200
C18	H37	1.082349
C18	C20	1.388635
C19	H38	1.082331
C19	C20	1.388535
C20	H39	1.082117
C22	H41	1.092706
C22	H42	1.087287
C22	H40	1.092692

Solvation input


CPCM Dielectric	-0.03809301Eh
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	-995.13046272	Eh
Nuclear Repulsion	1757.99598970	Eh
Electronic Energy	-2753.12645242	Eh
One Electron Energy	-4845.98145471	Eh
Two Electron Energy	2092.85500229	Eh
Potential Energy	-1985.90127639	Eh
Kinetic Energy	990.77081367	Eh
Virial Ratio	2.00440026
Dispersion correction	-0.017775986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.84527	-3.39257	0.45270
y	-2.80778	4.66394	1.85615
z	10.31839	-9.85100	0.46739
μ [Debye]			4.99947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13046272	Eh
Final Single Point Energy	-995.1482387
CPCM Dielectric	-0.03809301	Eh
Nuclear Repulsion	1757.9959897	Eh
Dispersion correction	-0.017775986	Eh

Report data

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