Bifenazate_CONF16_water

Title:	Bifenazate_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344872
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_CONF16_water
O	2.138878	-1.441806	0.215327
O	2.475979	2.584518	-0.167086
O	1.676926	-3.072202	-1.282073
N	1.988923	0.414428	-1.621603
N	1.926491	-0.920146	-1.927265
C	-1.351684	0.977794	-0.087205
C	0.952556	0.957308	-0.856932
C	-0.321512	0.414983	-0.846330
C	-2.690224	0.354412	-0.071842
C	1.208296	2.113791	-0.099341
C	-1.078458	2.116507	0.660166
C	0.192546	2.680839	0.652037
C	1.928318	-2.272108	1.379791
C	-2.832809	-1.034770	-0.109161
C	-3.846488	1.135646	-0.012211
C	3.275068	-2.575367	1.998747
C	1.006913	-1.501289	2.300857
C	-4.089050	-1.622616	-0.090592
C	-5.102776	0.547841	0.010543
C	-5.230600	-0.834248	-0.030030
C	1.890017	-1.909704	-0.996205
C	2.832709	3.676793	0.658970
H	-0.525681	-0.460195	-1.450948
H	-1.843598	2.564451	1.280924
H	0.376992	3.558725	1.256809
H	1.446339	-3.202459	1.077719
H	2.914189	0.702560	-1.337636
H	-1.953177	-1.666666	-0.134975
H	-3.766499	2.215682	-0.001622
H	3.917300	-3.121954	1.307418
H	3.789347	-1.662372	2.303430
H	3.139185	-3.194756	2.885313
H	0.036478	-1.323579	1.834410
H	1.437572	-0.538638	2.581583
H	0.836974	-2.071359	3.213862
H	1.671378	-1.162121	-2.873343
H	-4.174774	-2.701320	-0.114931
H	-5.985133	1.173322	0.050883
H	-6.210575	-1.292927	-0.014349
H	3.886508	3.872213	0.475125
H	2.697042	3.445362	1.718223
H	2.262174	4.575866	0.414765

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	1.322373
O1	C13	1.445584
O2	C10	1.353955
O2	C22	1.415164
O3	C21	1.215948
N4	N5	1.370553
N4	H27	1.009839
N4	C7	1.397676
N5	C21	1.359201
N5	H36	1.009306
C6	C8	1.397956
C6	C11	1.389202
C6	C9	1.476662
C7	C8	1.384730
C7	C10	1.405987
C8	H23	1.083136
C9	C14	1.396979
C9	C15	1.396721
C10	C12	1.384868
C11	C12	1.390679
C11	H24	1.082328
C12	H25	1.081875
C13	C17	1.513774
C13	C16	1.512881
C13	H26	1.090461
C14	H28	1.083380
C14	C18	1.387101
C15	H29	1.083046
C15	C19	1.387189
C16	H30	1.090484
C16	H31	1.091272
C16	H32	1.090003
C17	H34	1.091316
C17	H33	1.091283
C17	H35	1.089696
C18	H37	1.082379
C18	C20	1.388643
C19	H38	1.082316
C19	C20	1.388580
C20	H39	1.082120
C22	H42	1.092464
C22	H40	1.087419
C22	H41	1.092695

Solvation input


CPCM Dielectric	-0.03518033Eh
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	-995.12894548	Eh
Nuclear Repulsion	1814.72956972	Eh
Electronic Energy	-2809.85851520	Eh
One Electron Energy	-4959.29635960	Eh
Two Electron Energy	2149.43784441	Eh
Potential Energy	-1985.90943833	Eh
Kinetic Energy	990.78049285	Eh
Virial Ratio	2.00438892
Dispersion correction	-0.020367326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.80621	-3.25410	0.55212
y	-0.33483	1.91631	1.58148
z	13.62009	-12.30641	1.31368
μ [Debye]			5.41090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.12894548	Eh
Final Single Point Energy	-995.14931281
CPCM Dielectric	-0.03518033	Eh
Nuclear Repulsion	1814.72956972	Eh
Dispersion correction	-0.020367326	Eh

Report data

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