Bifenazate_CONF171_water

Title:	Bifenazate_CONF171_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344869
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_CONF171_water
O	2.092486	-2.672306	0.833192
O	2.215936	2.983152	-0.410256
O	2.416208	-1.118390	-0.779997
N	1.881103	0.806706	1.085756
N	1.895674	-0.535459	1.347337
C	-1.565399	1.281455	-0.224979
C	0.787515	1.313064	0.375073
C	-0.468659	0.734967	0.448569
C	-2.900844	0.662005	-0.109040
C	0.960429	2.478884	-0.392451
C	-1.373702	2.427851	-0.984990
C	-0.119719	3.022353	-1.067645
C	2.474994	-3.761506	-0.040886
C	-3.341004	0.130685	1.105193
C	-3.762258	0.605864	-1.206783
C	3.982909	-3.906415	-0.056494
C	1.779524	-4.995365	0.489391
C	-4.601509	-0.437489	1.218413
C	-5.022886	0.038217	-1.093743
C	-5.449067	-0.485359	0.119707
C	2.156098	-1.431170	0.364805
C	2.477274	4.108814	-1.227382
H	-0.597027	-0.169973	1.029261
H	-2.204850	2.887925	-1.503328
H	-0.005194	3.918493	-1.662390
H	2.110089	-3.549849	-1.047818
H	2.779202	1.147831	0.772845
H	-2.700958	0.177883	1.977620
H	-3.439372	0.995071	-2.164437
H	4.262221	-4.731106	-0.712515
H	4.478079	-3.009819	-0.429334
H	4.367768	-4.125763	0.940505
H	0.695891	-4.876117	0.490068
H	2.104921	-5.236618	1.502372
H	2.018312	-5.845383	-0.149241
H	1.700501	-0.832976	2.291741
H	-4.924692	-0.836630	2.171180
H	-5.672091	0.000988	-1.958981
H	-6.433019	-0.926924	0.208080
H	3.537851	4.325292	-1.124599
H	1.907713	4.984635	-0.907121
H	2.259239	3.906899	-2.278869

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	1.328101
O1	C13	1.447992
O2	C22	1.415312
O2	C10	1.353108
O3	C21	1.214932
N4	N5	1.367495
N4	H27	1.010377
N4	C7	1.399072
N5	H36	1.009211
N5	C21	1.354802
C6	C8	1.398268
C6	C9	1.476677
C6	C11	1.388736
C7	C10	1.406460
C7	C8	1.384764
C8	H23	1.082866
C9	C15	1.396505
C9	C14	1.396568
C10	C12	1.384906
C11	C12	1.390229
C11	H24	1.082197
C12	H25	1.081621
C13	C17	1.512376
C13	C16	1.514942
C13	H26	1.091726
C14	H28	1.083058
C14	C18	1.387268
C15	H29	1.082977
C15	C19	1.387150
C16	H31	1.089994
C16	H30	1.090181
C16	H32	1.090980
C17	H34	1.090971
C17	H35	1.089679
C17	H33	1.090175
C18	H37	1.082370
C18	C20	1.388453
C19	C20	1.388605
C19	H38	1.082354
C20	H39	1.082105
C22	H40	1.087313
C22	H41	1.092716
C22	H42	1.092673

Solvation input


CPCM Dielectric	-0.03721975Eh
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	-995.13170289	Eh
Nuclear Repulsion	1740.21664690	Eh
Electronic Energy	-2735.34834979	Eh
One Electron Energy	-4811.10752402	Eh
Two Electron Energy	2075.75917423	Eh
Potential Energy	-1985.90555483	Eh
Kinetic Energy	990.77385194	Eh
Virial Ratio	2.00439843
Dispersion correction	-0.017182383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.05435	-5.67291	0.38144
y	-11.10556	10.89303	-0.21253
z	-2.28665	2.84633	0.55968
μ [Debye]			1.80433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13170289	Eh
Final Single Point Energy	-995.14888527
CPCM Dielectric	-0.03721975	Eh
Nuclear Repulsion	1740.2166469	Eh
Dispersion correction	-0.017182383	Eh

Report data

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