Halofenozide_CONF5_octanol

Title:	Halofenozide_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344517
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H19ClN2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Halofenozide_CONF5_octanol
Cl	5.752460	0.913976	0.366971
O	-3.832006	-0.930099	-0.420551
O	-0.518266	0.308613	-1.909764
N	-2.273142	0.619066	0.155440
N	-0.923071	0.803814	0.258279
C	-3.152911	1.821664	0.025209
C	-4.318114	1.699266	1.006881
C	-2.344568	3.060903	0.403369
C	-3.655176	1.985396	-1.409633
C	-2.702737	-0.659031	-0.056819
C	-1.712096	-1.753253	0.191660
C	-0.105731	0.606219	-0.804304
C	1.345060	0.727155	-0.497795
C	-1.464659	-2.663967	-0.829755
C	-1.094247	-1.916269	1.428211
C	-0.577068	-3.710510	-0.626366
C	-0.224528	-2.975841	1.634890
C	2.224100	-0.138364	-1.142453
C	1.844162	1.665596	0.401085
C	0.044995	-3.867018	0.604355
C	3.580969	-0.091227	-0.874336
C	3.202907	1.733829	0.663783
C	4.057993	0.846148	0.029959
H	-4.910188	2.615201	0.980112
H	-4.987070	0.874456	0.774133
H	-3.955025	1.569192	2.027945
H	-1.534027	3.264737	-0.296366
H	-1.927834	2.999177	1.410251
H	-3.013384	3.921634	0.382693
H	-4.308967	1.172886	-1.719355
H	-4.224180	2.913223	-1.491335
H	-2.825591	2.045589	-2.114919
H	-0.541867	0.902661	1.188160
H	-1.951741	-2.547893	-1.789807
H	-1.297353	-1.224083	2.236723
H	-0.372732	-4.405161	-1.430774
H	0.247317	-3.102037	2.600691
H	1.850666	-0.872547	-1.844414
H	1.186878	2.372773	0.892236
H	0.736606	-4.684535	0.762307
H	4.255638	-0.779709	-1.364739
H	3.585243	2.473259	1.354207

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.728987
O2	C10	1.216975
O3	C12	1.216880
N4	N5	1.366528
N4	C10	1.364968
N4	C6	1.495726
N5	C12	1.355054
N5	H33	1.009835
C6	C9	1.529003
C6	C8	1.527133
C6	C7	1.528515
C7	H26	1.091478
C7	H24	1.090965
C7	H25	1.087191
C8	H29	1.090229
C8	H28	1.091462
C8	H27	1.090025
C9	H31	1.091469
C9	H32	1.090533
C9	H30	1.087908
C10	C11	1.496808
C11	C15	1.391894
C11	C14	1.390652
C12	C13	1.487739
C13	C19	1.392034
C13	C18	1.391912
C14	H34	1.082784
C14	C16	1.387241
C15	H35	1.083543
C15	C17	1.386297
C16	C20	1.387851
C16	H36	1.082296
C17	H37	1.082282
C17	C20	1.388827
C18	C21	1.383908
C18	H38	1.082232
C19	C22	1.385588
C19	H39	1.083213
C20	H40	1.082409
C21	H41	1.081518
C21	C23	1.387074
C22	H42	1.081491
C22	C23	1.385959

Solvation input


CPCM Dielectric	-0.03890111Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1417.63418242	Eh
Nuclear Repulsion	2065.98930945	Eh
Electronic Energy	-3483.62349187	Eh
One Electron Energy	-6042.43815311	Eh
Two Electron Energy	2558.81466124	Eh
Potential Energy	-2830.39537483	Eh
Kinetic Energy	1412.76119241	Eh
Virial Ratio	2.00344927
Dispersion correction	-0.024084212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.54318	31.97288	1.42970
y	7.27410	-6.03092	1.24318
z	2.58028	-0.40611	2.17417
μ [Debye]			7.33014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1417.63418242	Eh
Final Single Point Energy	-1417.65826663
CPCM Dielectric	-0.03890111	Eh
Nuclear Repulsion	2065.98930945	Eh
Dispersion correction	-0.024084212	Eh

Report data

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