oxpoconazole_CONF390_octanol

Title:	oxpoconazole_CONF390_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435750
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF390_octanol
Cl	-4.907428	5.040804	0.661323
O	1.582378	1.214813	0.591547
O	0.705640	-2.791276	1.038969
N	1.856316	-1.005849	0.250493
N	2.505277	-3.199578	-0.287099
N	4.199218	-4.567716	-0.602067
C	1.065537	-0.019891	1.035637
C	2.826231	-0.321496	-0.639027
C	2.166243	1.055445	-0.675925
C	-0.449722	-0.088109	0.788123
C	1.359442	-0.125834	2.524941
C	4.211930	-0.220010	-0.007241
C	2.907577	-0.877782	-2.053440
C	-0.918968	-0.250167	-0.651428
C	1.612786	-2.310752	0.393431
C	-2.447493	-0.270346	-0.766288
C	-3.083083	1.043548	-0.407310
C	2.149110	-4.024709	-1.324772
C	3.741908	-3.588830	0.123387
C	-3.044004	2.112583	-1.300768
C	-3.697841	1.243426	0.825235
C	3.218693	-4.843606	-1.515359
C	-3.599134	3.341968	-0.982513
C	-4.259534	2.466636	1.164171
C	-4.204787	3.508398	0.253560
H	2.890774	1.854633	-0.835547
H	1.424077	1.109809	-1.480281
H	-0.850284	0.840761	1.204800
H	-0.874152	-0.892111	1.389715
H	0.974457	-1.052165	2.945541
H	0.880170	0.699090	3.053787
H	2.431222	-0.077111	2.719265
H	4.700396	-1.189421	0.068093
H	4.176444	0.221510	0.989061
H	4.850828	0.410373	-0.627294
H	3.537519	-1.761025	-2.135139
H	1.921216	-1.109597	-2.457227
H	3.350990	-0.115559	-2.697050
H	-0.538528	0.552356	-1.286488
H	-0.541879	-1.185501	-1.071962
H	-2.850906	-1.064310	-0.132803
H	-2.712326	-0.530706	-1.793890
H	1.203794	-3.939388	-1.834252
H	4.237385	-3.142032	0.971013
H	-2.576521	1.987937	-2.270697
H	-3.745350	0.431043	1.540539
H	3.334180	-5.614821	-2.260685
H	-3.562751	4.157146	-1.692871
H	-4.734732	2.599594	2.126833

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	1.734429
O2	C9	1.404557
O2	C7	1.410260
O3	C15	1.212657
N4	C15	1.335107
N4	C8	1.483348
N4	C7	1.487917
N5	C19	1.359879
N5	C15	1.431668
N5	C18	1.372757
N6	C22	1.368081
N6	C19	1.301397
C7	C10	1.536856
C7	C11	1.521720
C8	C13	1.522050
C8	C9	1.527387
C8	C12	1.526308
C9	H27	1.095789
C9	H26	1.090470
C10	H29	1.090171
C10	C14	1.522748
C10	H28	1.094015
C11	H32	1.090343
C11	H31	1.090816
C11	H30	1.087753
C12	H35	1.090889
C12	H34	1.090329
C12	H33	1.088132
C13	H38	1.091711
C13	H37	1.090729
C13	H36	1.087943
C14	H39	1.091824
C14	H40	1.092655
C14	C16	1.532967
C16	H42	1.092653
C16	H41	1.092897
C16	C17	1.503049
C17	C20	1.393783
C17	C21	1.391778
C18	H43	1.077252
C18	C22	1.360486
C19	H44	1.078701
C20	H45	1.083900
C20	C23	1.385945
C21	C24	1.388027
C21	H46	1.083459
C22	H47	1.078713
C23	C25	1.386503
C23	H48	1.081872
C24	C25	1.384730
C24	H49	1.081762

Solvation input


CPCM Dielectric	-0.03202126Eh
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	-1513.52039341	Eh
Nuclear Repulsion	2386.62097933	Eh
Electronic Energy	-3900.14137273	Eh
One Electron Energy	-6809.96591180	Eh
Two Electron Energy	2909.82453907	Eh
Potential Energy	-3021.67652201	Eh
Kinetic Energy	1508.15612860	Eh
Virial Ratio	2.00355684
Dispersion correction	-0.029211467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.88457	-22.49391	0.39067
y	-13.09002	14.14292	1.05290
z	-5.87646	4.60738	-1.26908
μ [Debye]			4.30743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52039341	Eh
Final Single Point Energy	-1513.54960487
CPCM Dielectric	-0.03202126	Eh
Nuclear Repulsion	2386.62097933	Eh
Dispersion correction	-0.029211467	Eh

Report data

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