oxpoconazole_CONF58_octanol

Title:	oxpoconazole_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211988
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF58_octanol
Cl	-5.311891	-0.719782	-0.263370
O	3.152712	1.331382	0.957536
O	2.581416	-2.437839	-1.344310
N	2.523912	-0.426321	-0.303138
N	0.695856	-1.906979	-0.189414
N	-0.904690	-3.023929	0.826089
C	2.017197	0.534225	0.726240
C	3.842970	0.012373	-0.816591
C	3.865053	1.430537	-0.250432
C	0.866934	1.370204	0.161042
C	1.667844	-0.117844	2.055176
C	4.975602	-0.817514	-0.216487
C	3.919106	0.050520	-2.335665
C	0.407129	2.507695	1.062709
C	2.020202	-1.611537	-0.657255
C	-0.820036	3.222625	0.485810
C	-1.982659	2.288976	0.288847
C	-0.484671	-1.513339	-0.774663
C	0.381315	-2.838732	0.748276
C	-2.658879	1.758076	1.385489
C	-2.372487	1.876973	-0.981857
C	-1.456286	-2.207380	-0.122798
C	-3.684617	0.840041	1.226634
C	-3.398800	0.960538	-1.163705
C	-4.044636	0.447058	-0.052735
H	4.875566	1.780060	-0.038599
H	3.397074	2.144197	-0.940389
H	0.021489	0.706307	-0.011415
H	1.144646	1.769555	-0.819692
H	2.380889	-0.901107	2.313201
H	0.663662	-0.535045	2.066051
H	1.708791	0.631894	2.845100
H	4.922177	-1.859926	-0.524852
H	4.962095	-0.781536	0.873887
H	5.937104	-0.424368	-0.550513
H	4.027589	-0.937733	-2.776020
H	3.037791	0.527600	-2.766939
H	4.789833	0.638564	-2.632193
H	0.155138	2.128883	2.056723
H	1.207598	3.237317	1.202631
H	-0.557685	3.688293	-0.467432
H	-1.103311	4.034424	1.160329
H	-0.523326	-0.814799	-1.593249
H	1.134499	-3.322753	1.350829
H	-2.381558	2.059467	2.389016
H	-1.863180	2.270476	-1.853632
H	-2.520886	-2.165067	-0.290025
H	-4.195092	0.437156	2.091219
H	-3.683205	0.651012	-2.160608

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	C25	1.735459
O2	C7	1.406539
O2	C9	1.405862
O3	C15	1.212345
N4	C7	1.496338
N4	C8	1.481891
N4	C15	1.335612
N5	C15	1.435289
N5	C18	1.375177
N5	C19	1.358809
N6	C22	1.367990
N6	C19	1.301600
C7	C10	1.530168
C7	C11	1.520958
C8	C9	1.527158
C8	C12	1.526988
C8	C13	1.521459
C9	H27	1.097431
C9	H26	1.090035
C10	C14	1.522600
C10	H29	1.094735
C10	H28	1.088705
C11	H30	1.090189
C11	H32	1.089846
C11	H31	1.087454
C12	H35	1.091157
C12	H34	1.091051
C12	H33	1.088378
C13	H38	1.091737
C13	H37	1.091017
C13	H36	1.087348
C14	C16	1.532929
C14	H39	1.093189
C14	H40	1.092098
C16	C17	1.504057
C16	H41	1.092861
C16	H42	1.092812
C17	C20	1.393468
C17	C21	1.391546
C18	C22	1.360388
C18	H43	1.076817
C19	H44	1.079181
C20	C23	1.385699
C20	H45	1.083886
C21	C24	1.387891
C21	H46	1.083619
C22	H47	1.078484
C23	C25	1.385942
C23	H48	1.081854
C24	C25	1.383843
C24	H49	1.081900

Solvation input


CPCM Dielectric	-0.03221186Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1513.52063793	Eh
Nuclear Repulsion	2496.26134514	Eh
Electronic Energy	-4009.78198308	Eh
One Electron Energy	-7029.39789801	Eh
Two Electron Energy	3019.61591493	Eh
Potential Energy	-3021.68406961	Eh
Kinetic Energy	1508.16343168	Eh
Virial Ratio	2.00355214
Dispersion correction	-0.032126211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.04131	-31.18780	1.85351
y	15.23745	-12.06351	3.17393
z	1.25687	-1.42645	-0.16958
μ [Debye]			9.35234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52063793	Eh
Final Single Point Energy	-1513.55276414
CPCM Dielectric	-0.03221186	Eh
Nuclear Repulsion	2496.26134514	Eh
Dispersion correction	-0.032126211	Eh

Report data

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