Bifenazate_CONF137_water

Title:	Bifenazate_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344875
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_CONF137_water
O	2.061916	-2.728956	0.031537
O	2.341027	3.058733	-0.820334
O	2.353892	-0.744195	1.072715
N	2.110604	0.468666	-1.367776
N	2.147352	-0.886882	-1.182742
C	-1.347576	1.243012	-0.242731
C	0.991624	1.156602	-0.888625
C	-0.234450	0.538065	-0.709991
C	-2.637867	0.552557	-0.045291
C	1.111982	2.531133	-0.614523
C	-1.208136	2.596129	0.034058
C	0.012088	3.236242	-0.154564
C	2.034031	-3.457242	1.283295
C	-3.087654	-0.406892	-0.954587
C	-3.439988	0.844972	1.059531
C	0.637655	-3.417711	1.869195
C	2.493139	-4.862144	0.965945
C	-4.301879	-1.050547	-0.766733
C	-4.653092	0.199996	1.248650
C	-5.090522	-0.750193	0.335866
C	2.191397	-1.410124	0.070601
C	2.555437	4.415234	-0.477739
H	-0.328920	-0.521569	-0.912702
H	-2.053259	3.175021	0.382821
H	0.085832	4.293156	0.063387
H	2.742098	-2.995091	1.974143
H	2.996560	0.908382	-1.164404
H	-2.493357	-0.640397	-1.829438
H	-3.104423	1.569549	1.790961
H	-0.085463	-3.879389	1.195288
H	0.621908	-3.971563	2.808057
H	0.310998	-2.400287	2.083645
H	2.526000	-5.447374	1.884514
H	3.494263	-4.866504	0.534520
H	1.812625	-5.360998	0.274596
H	1.891364	-1.466253	-1.969010
H	-4.635608	-1.783919	-1.489427
H	-5.254899	0.435919	2.116743
H	-6.037298	-1.253208	0.482762
H	1.940536	5.088604	-1.079751
H	3.603087	4.623001	-0.681206
H	2.357716	4.602853	0.580488

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	1.325749
O1	C13	1.448474
O2	C22	1.415429
O2	C10	1.353245
O3	C21	1.214125
N4	H27	1.009766
N4	C7	1.398198
N4	N5	1.368612
N5	C21	1.358893
N5	H36	1.009662
C6	C11	1.388158
C6	C9	1.476672
C6	C8	1.397974
C7	C10	1.406753
C7	C8	1.384831
C8	H23	1.082978
C9	C15	1.396258
C9	C14	1.396306
C10	C12	1.385102
C11	C12	1.390780
C11	H24	1.082120
C12	H25	1.081669
C13	C16	1.514829
C13	C17	1.511701
C13	H26	1.091885
C14	H28	1.083087
C14	C18	1.387056
C15	C19	1.386860
C15	H29	1.082869
C16	H32	1.089883
C16	H31	1.090166
C16	H30	1.090961
C17	H34	1.090136
C17	H33	1.089653
C17	H35	1.090834
C18	C20	1.388487
C18	H37	1.082357
C19	H38	1.082320
C19	C20	1.388301
C20	H39	1.082122
C22	H41	1.087261
C22	H42	1.092767
C22	H40	1.092680

Solvation input


CPCM Dielectric	-0.03731288Eh
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	-995.13203795	Eh
Nuclear Repulsion	1766.51486771	Eh
Electronic Energy	-2761.64690565	Eh
One Electron Energy	-4863.68252854	Eh
Two Electron Energy	2102.03562289	Eh
Potential Energy	-1985.91560977	Eh
Kinetic Energy	990.78357182	Eh
Virial Ratio	2.00438892
Dispersion correction	-0.017927556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47041	-0.35715	0.11327
y	-9.35430	8.99518	-0.35913
z	6.59489	-6.99377	-0.39888
μ [Debye]			1.39430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13203795	Eh
Final Single Point Energy	-995.1499655
CPCM Dielectric	-0.03731288	Eh
Nuclear Repulsion	1766.51486771	Eh
Dispersion correction	-0.017927556	Eh

Report data

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