Bifenazate_CONF287_octanol

Title:	Bifenazate_CONF287_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344918
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_CONF287_octanol
O	2.333808	-2.008153	-0.028102
O	2.270146	2.881418	-0.135070
O	1.578744	-2.865496	1.917641
N	1.932422	0.433201	0.809581
N	1.726613	-0.640517	1.624372
C	-1.548358	1.260223	-0.198597
C	0.819648	1.116077	0.325600
C	-0.447800	0.557263	0.303847
C	-2.890551	0.643656	-0.198229
C	1.003603	2.416043	-0.186201
C	-1.350238	2.543601	-0.687126
C	-0.081985	3.116012	-0.682111
C	2.585222	-3.319324	-0.581280
C	-3.063795	-0.707277	-0.506382
C	-4.021890	1.400173	0.114412
C	2.540219	-3.152222	-2.084364
C	3.922141	-3.841488	-0.095553
C	-4.326294	-1.281959	-0.501355
C	-5.284316	0.826001	0.119150
C	-5.442785	-0.518560	-0.188003
C	1.860874	-1.925108	1.203477
C	2.529903	4.185071	-0.614415
H	-0.596839	-0.434895	0.710996
H	-2.176342	3.108754	-1.098986
H	0.040040	4.114740	-1.079876
H	1.785824	-3.995373	-0.269140
H	2.710898	1.006260	1.098550
H	-2.206845	-1.314111	-0.772612
H	-3.913781	2.445041	0.378510
H	3.325244	-2.482177	-2.438921
H	2.687216	-4.120730	-2.562654
H	1.576754	-2.762395	-2.414737
H	3.948673	-3.958035	0.987855
H	4.736319	-3.178473	-0.393312
H	4.112813	-4.821947	-0.533716
H	1.270710	-0.501538	2.518869
H	-4.437903	-2.329564	-0.750910
H	-6.145727	1.430372	0.373749
H	-6.427683	-0.967547	-0.183116
H	2.298491	4.281912	-1.678520
H	3.594234	4.360106	-0.472601
H	1.973236	4.944235	-0.058387

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	1.321874
O1	C13	1.445124
O2	C22	1.413066
O2	C10	1.350303
O3	C21	1.214066
N4	H27	1.008922
N4	N5	1.363493
N4	C7	1.392416
N5	C21	1.358438
N5	H36	1.013552
C6	C11	1.387433
C6	C9	1.477037
C6	C8	1.399225
C7	C10	1.409146
C7	C8	1.385341
C8	H23	1.082756
C9	C14	1.396421
C9	C15	1.396421
C10	C12	1.383613
C11	C12	1.391454
C11	H24	1.082347
C12	H25	1.081926
C13	C16	1.513014
C13	C17	1.515235
C13	H26	1.092479
C14	H28	1.083277
C14	C18	1.387151
C15	C19	1.386873
C15	H29	1.083136
C16	H32	1.090585
C16	H31	1.090127
C16	H30	1.091300
C17	H34	1.091391
C17	H33	1.089982
C17	H35	1.090707
C18	C20	1.388351
C18	H37	1.082687
C19	H38	1.082642
C19	C20	1.388272
C20	H39	1.082422
C22	H42	1.093332
C22	H41	1.087910
C22	H40	1.093275

Solvation input


CPCM Dielectric	-0.03155087Eh
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	-995.13886788	Eh
Nuclear Repulsion	1746.15389777	Eh
Electronic Energy	-2741.29276565	Eh
One Electron Energy	-4822.22341501	Eh
Two Electron Energy	2080.93064936	Eh
Potential Energy	-1985.92023989	Eh
Kinetic Energy	990.78137201	Eh
Virial Ratio	2.00439804
Dispersion correction	-0.017324635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.76976	-7.08568	0.68408
y	-4.87726	6.49359	1.61633
z	-8.06047	7.36529	-0.69518
μ [Debye]			4.79839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13886788	Eh
Final Single Point Energy	-995.15619252
CPCM Dielectric	-0.03155087	Eh
Nuclear Repulsion	1746.15389777	Eh
Dispersion correction	-0.017324635	Eh

Report data

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