Bifenazate_CONF299_water

Title:	Bifenazate_CONF299_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344843
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_CONF299_water
O	2.330539	-2.004509	-0.222649
O	2.263795	2.897266	0.076870
O	1.591471	-3.002905	1.661975
N	1.952924	0.370504	0.804326
N	1.754026	-0.763273	1.540366
C	-1.549069	1.263202	-0.078384
C	0.823759	1.091819	0.411424
C	-0.441028	0.529285	0.359505
C	-2.890083	0.645337	-0.115312
C	0.996506	2.429024	0.005132
C	-1.360591	2.582508	-0.466269
C	-0.096679	3.161959	-0.422404
C	2.593875	-3.273813	-0.866923
C	-3.303846	-0.238699	0.883557
C	-3.782361	0.938750	-1.149063
C	2.556569	-3.003668	-2.354730
C	3.932758	-3.818447	-0.413234
C	-4.569155	-0.806544	0.852109
C	-5.047787	0.372033	-1.180160
C	-5.447763	-0.503306	-0.179374
C	1.874043	-2.008997	1.018332
C	2.501687	4.245857	-0.281121
H	-0.573918	-0.505702	0.648386
H	-2.200118	3.186416	-0.784941
H	0.013924	4.195751	-0.720709
H	1.797062	-3.973764	-0.607530
H	2.712848	0.931297	1.161541
H	-2.639175	-0.470816	1.706466
H	-3.479371	1.603604	-1.948361
H	1.590786	-2.605413	-2.666376
H	3.336481	-2.302473	-2.655404
H	2.720238	-3.936102	-2.894419
H	4.128831	-4.765474	-0.916606
H	3.959905	-4.006543	0.659707
H	4.742044	-3.131815	-0.666194
H	1.283615	-0.692114	2.435669
H	-4.872061	-1.481520	1.642134
H	-5.720114	0.609104	-1.994532
H	-6.435294	-0.945153	-0.202768
H	2.241355	4.441053	-1.324218
H	3.567181	4.417159	-0.148516
H	1.950992	4.939334	0.359071

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	1.322287
O1	C13	1.447608
O2	C22	1.415432
O2	C10	1.352930
O3	C21	1.217365
N4	H27	1.009740
N4	N5	1.366296
N4	C7	1.396310
N5	C21	1.356006
N5	H36	1.013863
C6	C9	1.476970
C6	C11	1.388001
C6	C8	1.399334
C7	C10	1.408202
C7	C8	1.385217
C8	H23	1.082733
C9	C15	1.396743
C9	C14	1.396588
C10	C12	1.383848
C11	C12	1.391101
C11	H24	1.082156
C12	H25	1.081640
C13	C16	1.512594
C13	C17	1.514948
C13	H26	1.091846
C14	C18	1.387243
C14	H28	1.082980
C15	H29	1.082918
C15	C19	1.386881
C16	H30	1.090168
C16	H32	1.089718
C16	H31	1.091028
C17	H35	1.091053
C17	H34	1.089642
C17	H33	1.090270
C18	H37	1.082351
C18	C20	1.388475
C19	H38	1.082325
C19	C20	1.388442
C20	H39	1.082125
C22	H41	1.087293
C22	H40	1.092669
C22	H42	1.092713

Solvation input


CPCM Dielectric	-0.03838202Eh
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	-995.13035289	Eh
Nuclear Repulsion	1743.95313831	Eh
Electronic Energy	-2739.08349120	Eh
One Electron Energy	-4817.99062646	Eh
Two Electron Energy	2078.90713527	Eh
Potential Energy	-1985.90317992	Eh
Kinetic Energy	990.77282703	Eh
Virial Ratio	2.00439811
Dispersion correction	-0.017230097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.70816	-7.08424	0.62392
y	-4.21896	6.01264	1.79368
z	-8.35250	7.76453	-0.58798
μ [Debye]			5.05318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13035289	Eh
Final Single Point Energy	-995.14758298
CPCM Dielectric	-0.03838202	Eh
Nuclear Repulsion	1743.95313831	Eh
Dispersion correction	-0.017230097	Eh

Report data

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