Bifenazate_CONF276_octanol

Title:	Bifenazate_CONF276_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344924
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_CONF276_octanol
O	2.191354	-1.971235	-0.053857
O	2.371888	2.929295	-0.666457
O	1.995678	-2.538405	2.122199
N	2.229593	0.569364	0.534340
N	2.188592	-0.381629	1.508915
C	-1.366428	1.207185	-0.136663
C	1.048356	1.187127	0.139788
C	-0.193454	0.599383	0.322679
C	-2.674250	0.553096	0.069479
C	1.126273	2.425303	-0.528199
C	-1.269316	2.427406	-0.790721
C	-0.031372	3.032344	-0.982600
C	1.989927	-3.332201	-0.496189
C	-3.672823	0.629511	-0.904191
C	-2.947775	-0.158752	1.239424
C	0.506200	-3.638714	-0.550555
C	2.652724	-3.433342	-1.852433
C	-4.902439	0.017358	-0.714018
C	-4.176241	-0.774211	1.428557
C	-5.160495	-0.688474	0.453299
C	2.112466	-1.712018	1.240635
C	2.527475	4.175287	-1.313728
H	-0.260036	-0.362810	0.814369
H	-2.158254	2.937631	-1.138201
H	0.007697	3.989966	-1.484486
H	2.486425	-4.012048	0.199814
H	3.055574	1.146178	0.571710
H	-3.481028	1.154753	-1.831749
H	-2.201234	-0.218538	2.022136
H	-0.012583	-2.952178	-1.222462
H	0.352732	-4.652109	-0.923621
H	0.037256	-3.579809	0.432052
H	3.718083	-3.207054	-1.794984
H	2.193605	-2.757582	-2.576289
H	2.551207	-4.449682	-2.233224
H	1.989211	-0.100563	2.461851
H	-5.658236	0.085017	-1.486402
H	-4.367004	-1.315781	2.346451
H	-6.119763	-1.167729	0.601289
H	3.593270	4.393671	-1.312529
H	2.005828	4.978585	-0.786304
H	2.178361	4.143631	-2.349371

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	1.322545
O1	C13	1.445150
O2	C10	1.350807
O2	C22	1.412679
O3	C21	1.213965
N4	H27	1.008145
N4	C7	1.390188
N4	N5	1.362301
N5	H36	1.013330
N5	C21	1.359303
C6	C11	1.387862
C6	C9	1.476728
C6	C8	1.398673
C7	C10	1.409027
C7	C8	1.385996
C8	H23	1.082593
C9	C14	1.396789
C9	C15	1.396537
C10	C12	1.383879
C11	H24	1.082258
C11	C12	1.391141
C12	H25	1.081876
C13	C16	1.516032
C13	C17	1.512920
C13	H26	1.092301
C14	C18	1.386670
C14	H28	1.083064
C15	H29	1.083299
C15	C19	1.386971
C16	H30	1.091754
C16	H32	1.090365
C16	H31	1.090734
C17	H35	1.090071
C17	H33	1.090640
C17	H34	1.091517
C18	H37	1.082767
C18	C20	1.388316
C19	H38	1.082690
C19	C20	1.388249
C20	H39	1.082489
C22	H40	1.087939
C22	H41	1.093426
C22	H42	1.093361

Solvation input


CPCM Dielectric	-0.03129372Eh
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	-995.13834646	Eh
Nuclear Repulsion	1771.53729352	Eh
Electronic Energy	-2766.67563998	Eh
One Electron Energy	-4873.02670707	Eh
Two Electron Energy	2106.35106709	Eh
Potential Energy	-1985.91511764	Eh
Kinetic Energy	990.77677118	Eh
Virial Ratio	2.00440218
Dispersion correction	-0.018213965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45150	-0.11891	0.33260
y	-5.69983	7.19924	1.49941
z	-9.10519	8.06317	-1.04202
μ [Debye]			4.71753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13834646	Eh
Final Single Point Energy	-995.15656042
CPCM Dielectric	-0.03129372	Eh
Nuclear Repulsion	1771.53729352	Eh
Dispersion correction	-0.018213965	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License