Bifenazate_CONF21_octanol

Title:	Bifenazate_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344934
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_CONF21_octanol
O	2.196599	-1.446425	-0.424161
O	2.537142	2.573048	0.212077
O	1.774870	-3.152035	0.994699
N	2.112228	0.307863	1.522716
N	2.045246	-1.039655	1.752072
C	-1.293902	0.986188	0.197529
C	1.039981	0.912062	0.863624
C	-0.237480	0.377589	0.881142
C	-2.635974	0.370422	0.210572
C	1.268695	2.112238	0.166152
C	-1.046259	2.158959	-0.502265
C	0.225949	2.721177	-0.511657
C	1.893010	-2.224653	-1.602885
C	-3.169056	-0.164986	1.384462
C	-3.398227	0.298678	-0.956913
C	0.396502	-2.226118	-1.846196
C	2.660704	-1.577086	-2.734056
C	-4.424577	-0.754823	1.390979
C	-4.653572	-0.291619	-0.950815
C	-5.172147	-0.821767	0.222821
C	1.981779	-1.978276	0.769286
C	2.870801	3.714169	-0.551384
H	-0.416325	-0.552048	1.407454
H	-1.845555	2.661091	-1.032067
H	0.385634	3.640872	-1.058745
H	2.250064	-3.246860	-1.458650
H	3.026537	0.611233	1.219429
H	-2.605498	-0.103889	2.307698
H	-2.997448	0.687708	-1.885133
H	0.022421	-1.213294	-2.006047
H	0.172381	-2.810448	-2.739495
H	-0.156486	-2.672601	-1.019173
H	2.351936	-0.540843	-2.883586
H	2.472876	-2.118669	-3.661126
H	3.735967	-1.595849	-2.552360
H	1.862391	-1.338389	2.698523
H	-4.822324	-1.157867	2.313800
H	-5.223376	-0.347101	-1.869744
H	-6.150227	-1.285534	0.226551
H	2.695309	3.556854	-1.619033
H	3.932741	3.891188	-0.394682
H	2.318700	4.599967	-0.226208

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	1.324133
O1	C13	1.444713
O2	C10	1.350338
O2	C22	1.412925
O3	C21	1.212985
N4	C7	1.396128
N4	H27	1.009939
N4	N5	1.368538
N5	C21	1.360480
N5	H36	1.009182
C6	C11	1.387959
C6	C8	1.397765
C6	C9	1.476650
C7	C10	1.406840
C7	C8	1.384874
C8	H23	1.083150
C9	C14	1.396014
C9	C15	1.396137
C10	C12	1.384757
C11	H24	1.082451
C11	C12	1.390932
C12	H25	1.081963
C13	C16	1.516159
C13	H26	1.092336
C13	C17	1.512695
C14	H28	1.083372
C14	C18	1.387185
C15	H29	1.083310
C15	C19	1.387220
C16	H32	1.090463
C16	H30	1.091468
C16	H31	1.090713
C17	H33	1.091557
C17	H34	1.089977
C17	H35	1.090668
C18	C20	1.388501
C18	H37	1.082703
C19	C20	1.388308
C19	H38	1.082675
C20	H39	1.082467
C22	H41	1.087937
C22	H42	1.093249
C22	H40	1.093353

Solvation input


CPCM Dielectric	-0.02950263Eh
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	-995.13795075	Eh
Nuclear Repulsion	1818.04059494	Eh
Electronic Energy	-2813.17854570	Eh
One Electron Energy	-4965.95553472	Eh
Two Electron Energy	2152.77698902	Eh
Potential Energy	-1985.92096234	Eh
Kinetic Energy	990.78301159	Eh
Virial Ratio	2.00439545
Dispersion correction	-0.020338241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.13493	-0.63759	0.49735
y	0.50257	1.05149	1.55407
z	-13.39639	12.26112	-1.13527
μ [Debye]			5.05257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13795075	Eh
Final Single Point Energy	-995.158289
CPCM Dielectric	-0.02950263	Eh
Nuclear Repulsion	1818.04059494	Eh
Dispersion correction	-0.020338241	Eh

Report data

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