Bifenazate_CONF33_water

Title:	Bifenazate_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344841
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_CONF33_water
O	2.227826	-1.447824	0.279013
O	2.533368	2.561192	-0.301665
O	1.564113	-3.109953	-1.100483
N	2.037301	0.323555	-1.652530
N	1.958116	-1.026928	-1.886986
C	-1.289894	0.954952	-0.119168
C	1.003838	0.909436	-0.914467
C	-0.272039	0.372453	-0.879073
C	-2.628152	0.333409	-0.073182
C	1.268542	2.091134	-0.199580
C	-1.005646	2.108096	0.599212
C	0.262648	2.676679	0.551586
C	1.933451	-2.192641	1.484531
C	-3.216054	-0.195921	-1.223524
C	-3.332145	0.250684	1.129416
C	2.931127	-1.730940	2.522414
C	0.498813	-1.929030	1.895764
C	-4.468488	-0.790123	-1.172722
C	-4.584220	-0.344131	1.180463
C	-5.157961	-0.867829	0.029894
C	1.881758	-1.954659	-0.893740
C	2.885932	3.709735	0.446380
H	-0.480954	-0.539077	-1.425061
H	-1.773848	2.590273	1.189316
H	0.450124	3.581688	1.113355
H	2.079063	-3.256753	1.290512
H	2.965558	0.614440	-1.381465
H	-2.698245	-0.128548	-2.172343
H	-2.888161	0.635517	2.039103
H	2.828483	-0.664808	2.729942
H	2.759759	-2.271432	3.452918
H	3.956061	-1.928689	2.208142
H	0.274642	-2.480444	2.809388
H	-0.210603	-2.253483	1.133711
H	0.335018	-0.868483	2.093597
H	1.630791	-1.309905	-2.799411
H	-4.909250	-1.188189	-2.077503
H	-5.108588	-0.406752	2.125092
H	-6.133958	-1.333313	0.070166
H	3.934904	3.903844	0.236372
H	2.764928	3.548201	1.520295
H	2.300557	4.583255	0.149221

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	1.323629
O1	C13	1.447302
O2	C10	1.353204
O2	C22	1.415282
O3	C21	1.215872
N4	C7	1.398585
N4	H27	1.009827
N4	N5	1.372969
N5	C21	1.361269
N5	H36	1.009820
C6	C11	1.388023
C6	C8	1.397422
C6	C9	1.476267
C7	C10	1.406251
C7	C8	1.384726
C8	H23	1.082883
C9	C14	1.396104
C9	C15	1.395955
C10	C12	1.385257
C11	H24	1.082059
C11	C12	1.390728
C12	H25	1.081560
C13	C17	1.515516
C13	H26	1.091412
C13	C16	1.511862
C14	H28	1.083016
C14	C18	1.387173
C15	H29	1.082935
C15	C19	1.387120
C16	H30	1.090982
C16	H32	1.090120
C16	H31	1.089650
C17	H34	1.090535
C17	H33	1.090421
C17	H35	1.091204
C18	H37	1.082292
C18	C20	1.388415
C19	H38	1.082223
C19	C20	1.388253
C20	H39	1.082066
C22	H40	1.087255
C22	H42	1.092705
C22	H41	1.092716

Solvation input


CPCM Dielectric	-0.03519929Eh
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	-995.12975017	Eh
Nuclear Repulsion	1823.61328501	Eh
Electronic Energy	-2818.74303517	Eh
One Electron Energy	-4977.18241557	Eh
Two Electron Energy	2158.43938039	Eh
Potential Energy	-1985.91281845	Eh
Kinetic Energy	990.78306828	Eh
Virial Ratio	2.00438712
Dispersion correction	-0.020713070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.08557	-1.55755	0.52801
y	0.74959	0.90137	1.65096
z	13.42925	-12.19378	1.23547
μ [Debye]			5.41042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.12975017	Eh
Final Single Point Energy	-995.15046324
CPCM Dielectric	-0.03519929	Eh
Nuclear Repulsion	1823.61328501	Eh
Dispersion correction	-0.020713070	Eh

Report data

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