Bifenazate_CONF344_water

Title:	Bifenazate_CONF344_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344834
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_CONF344_water
O	2.017166	-2.621137	0.970284
O	2.181013	3.273478	-0.675225
O	2.401900	-1.762941	-1.085514
N	2.157166	0.718370	0.029056
N	2.151852	-0.440022	0.753011
C	-1.491098	1.389034	-0.241097
C	0.935801	1.368004	-0.161848
C	-0.281217	0.723404	-0.017345
C	-2.772463	0.673228	-0.082715
C	0.951871	2.721166	-0.550740
C	-1.455945	2.725459	-0.612470
C	-0.241792	3.386925	-0.766696
C	2.122347	-3.986055	0.503813
C	-3.878773	1.304787	0.489041
C	-2.909513	-0.652141	-0.500985
C	3.577897	-4.399411	0.425661
C	1.335183	-4.824561	1.486404
C	-5.083184	0.633065	0.637029
C	-4.114137	-1.323762	-0.353901
C	-5.206654	-0.684549	0.216483
C	2.201573	-1.631070	0.103311
C	2.270002	4.644709	-1.014256
H	-0.301096	-0.311547	0.299934
H	-2.373056	3.265771	-0.807821
H	-0.247992	4.426592	-1.065024
H	1.659454	-4.057664	-0.482674
H	2.927584	1.321165	0.276618
H	-3.793025	2.325449	0.840852
H	-2.072770	-1.159798	-0.965007
H	3.644952	-5.434365	0.089965
H	4.141386	-3.788966	-0.279701
H	4.057739	-4.332126	1.403282
H	1.356997	-5.867461	1.171999
H	0.291198	-4.513558	1.532252
H	1.759404	-4.769121	2.490153
H	1.823690	-0.413656	1.712248
H	-5.925597	1.139315	1.090351
H	-4.200622	-2.347566	-0.694312
H	-6.146525	-1.208375	0.331410
H	1.839693	4.848376	-1.997870
H	3.329469	4.887966	-1.039654
H	1.780602	5.280608	-0.272527

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	1.328864
O1	C13	1.446257
O2	C22	1.415322
O2	C10	1.353268
O3	C21	1.212776
N4	H27	1.009055
N4	N5	1.366020
N4	C7	1.396496
N5	C21	1.357637
N5	H36	1.014160
C6	C8	1.398907
C6	C11	1.387511
C6	C9	1.476265
C7	C8	1.384747
C7	C10	1.408028
C8	H23	1.082675
C9	C15	1.396544
C9	C14	1.396314
C10	C12	1.383728
C11	H24	1.082216
C11	C12	1.391219
C12	H25	1.081640
C13	C17	1.512681
C13	C16	1.515123
C13	H26	1.092041
C14	H28	1.082993
C14	C18	1.386981
C15	H29	1.083130
C15	C19	1.387021
C16	H31	1.089816
C16	H30	1.090100
C16	H32	1.091109
C17	H35	1.091123
C17	H33	1.089480
C17	H34	1.090289
C18	C20	1.388600
C18	H37	1.082335
C19	C20	1.388353
C19	H38	1.082374
C20	H39	1.082109
C22	H42	1.092722
C22	H41	1.087331
C22	H40	1.092768

Solvation input


CPCM Dielectric	-0.04130806Eh
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	-995.13177030	Eh
Nuclear Repulsion	1733.10231084	Eh
Electronic Energy	-2728.23408114	Eh
One Electron Energy	-4796.40641794	Eh
Two Electron Energy	2068.17233680	Eh
Potential Energy	-1985.90940224	Eh
Kinetic Energy	990.77763194	Eh
Virial Ratio	2.00439467
Dispersion correction	-0.017060532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.39716	-3.43765	-0.04049
y	-10.07289	10.80754	0.73464
z	3.61023	-1.98630	1.62392
μ [Debye]			4.53158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.1317703	Eh
Final Single Point Energy	-995.14883083
CPCM Dielectric	-0.04130806	Eh
Nuclear Repulsion	1733.10231084	Eh
Dispersion correction	-0.017060532	Eh

Report data

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