Bifenazate_CONF175_octanol

Title:	Bifenazate_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344939
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_CONF175_octanol
O	1.948898	-2.717462	0.135995
O	2.297902	3.063947	-0.812477
O	2.350621	-0.738456	1.159520
N	2.069527	0.460296	-1.290888
N	2.087755	-0.889773	-1.088184
C	-1.408122	1.279176	-0.267216
C	0.946072	1.166316	-0.856867
C	-0.286882	0.558214	-0.687592
C	-2.703324	0.593685	-0.086352
C	1.064140	2.547732	-0.616687
C	-1.270040	2.638328	-0.021780
C	-0.042233	3.268264	-0.198987
C	1.988601	-3.471010	1.369678
C	-3.132102	-0.380149	-0.990586
C	-3.528448	0.899201	0.997616
C	0.740635	-4.327277	1.411309
C	3.269033	-4.279270	1.397382
C	-4.345451	-1.028563	-0.815761
C	-4.741502	0.250300	1.173293
C	-5.155752	-0.716764	0.267575
C	2.144488	-1.403646	0.169991
C	2.520870	4.420831	-0.488165
H	-0.379405	-0.506839	-0.860444
H	-2.121634	3.228943	0.290980
H	0.030982	4.330448	-0.006192
H	1.977031	-2.777946	2.211661
H	2.957610	0.902375	-1.103053
H	-2.520422	-0.621089	-1.851621
H	-3.208509	1.635536	1.724720
H	0.702535	-5.027872	0.575276
H	0.725361	-4.907612	2.334240
H	-0.161666	-3.714627	1.391602
H	4.148174	-3.634732	1.354248
H	3.315325	-4.984647	0.565756
H	3.324725	-4.850487	2.324634
H	1.869619	-1.480086	-1.877177
H	-4.661504	-1.775130	-1.533435
H	-5.361301	0.495115	2.026589
H	-6.101625	-1.224823	0.405323
H	1.923894	5.094293	-1.109193
H	3.574018	4.616005	-0.679571
H	2.312034	4.628861	0.564843

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	1.328730
O1	C13	1.446162
O2	C22	1.412808
O2	C10	1.351658
O3	C21	1.210015
N4	H27	1.009657
N4	C7	1.396062
N4	N5	1.365323
N5	C21	1.360253
N5	H36	1.009239
C6	C11	1.388020
C6	C9	1.476536
C6	C8	1.397742
C7	C10	1.407102
C7	C8	1.385142
C8	H23	1.082948
C9	C15	1.396122
C9	C14	1.396368
C10	C12	1.384811
C11	C12	1.391306
C11	H24	1.082524
C12	H25	1.082019
C13	C16	1.514049
C13	C17	1.514450
C13	H26	1.090599
C14	H28	1.083322
C14	C18	1.386802
C15	C19	1.386880
C15	H29	1.083158
C16	H30	1.091438
C16	H31	1.090332
C16	H32	1.090814
C17	H33	1.090953
C17	H35	1.090498
C17	H34	1.091468
C18	C20	1.388317
C18	H37	1.082732
C19	H38	1.082682
C19	C20	1.388215
C20	H39	1.082485
C22	H41	1.088049
C22	H42	1.093487
C22	H40	1.093438

Solvation input


CPCM Dielectric	-0.03072895Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13938737	Eh
Nuclear Repulsion	1755.46769583	Eh
Electronic Energy	-2750.60708321	Eh
One Electron Energy	-4841.36024646	Eh
Two Electron Energy	2090.75316325	Eh
Potential Energy	-1985.91974064	Eh
Kinetic Energy	990.78035327	Eh
Virial Ratio	2.00439960
Dispersion correction	-0.017488302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.40131	-2.17728	0.22403
y	-10.00773	9.67044	-0.33729
z	6.18129	-6.56247	-0.38118
μ [Debye]			1.41350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13938737	Eh
Final Single Point Energy	-995.15687568
CPCM Dielectric	-0.03072895	Eh
Nuclear Repulsion	1755.46769583	Eh
Dispersion correction	-0.017488302	Eh

Report data

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