oxpoconazole_CONF61_octanol

Title:	oxpoconazole_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211984
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_CONF61_octanol
Cl	-5.334816	-0.733547	-0.084532
O	3.126023	1.344434	0.950862
O	2.631874	-2.458424	-1.310533
N	2.537646	-0.429337	-0.306946
N	0.705247	-1.907066	-0.236568
N	-0.931470	-3.015729	0.729104
C	1.997936	0.545378	0.691341
C	3.877149	-0.002139	-0.775775
C	3.880309	1.424908	-0.232816
C	0.868303	1.377004	0.078966
C	1.602690	-0.089577	2.015843
C	4.982733	-0.824077	-0.116876
C	4.013653	0.009641	-2.291074
C	0.415300	2.553020	0.934237
C	2.045856	-1.620116	-0.659523
C	-0.824312	3.235286	0.345163
C	-1.991142	2.293722	0.226199
C	-0.454498	-1.509540	-0.859689
C	0.357034	-2.836190	0.691818
C	-2.636935	1.818879	1.366137
C	-2.416242	1.820037	-1.011178
C	-1.449139	-2.198843	-0.238325
C	-3.666873	0.895776	1.281385
C	-3.447601	0.897738	-1.118791
C	-4.062162	0.440139	0.033557
H	4.882897	1.777863	0.008797
H	3.437062	2.127202	-0.950244
H	0.015729	0.719011	-0.081710
H	1.164903	1.738292	-0.910862
H	0.599148	-0.508107	1.997050
H	1.614933	0.670042	2.797125
H	2.306920	-0.868498	2.308826
H	4.939737	-1.871108	-0.410973
H	4.924422	-0.771361	0.971325
H	5.958103	-0.437762	-0.416855
H	3.150587	0.478526	-2.765963
H	4.895784	0.592520	-2.562970
H	4.139382	-0.986303	-2.708869
H	0.181471	2.221465	1.949388
H	1.214257	3.291586	1.026549
H	-0.583484	3.648033	-0.637717
H	-1.093076	4.083499	0.979750
H	-0.464246	-0.812469	-1.680275
H	1.088427	-3.322356	1.319036
H	-2.331671	2.169026	2.345466
H	-1.931249	2.168997	-1.915189
H	-2.507762	-2.152252	-0.438747
H	-4.153193	0.537332	2.178838
H	-3.759235	0.539050	-2.090735

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	1.735261
O2	C7	1.406564
O2	C9	1.405887
O3	C15	1.212432
N4	C7	1.495972
N4	C8	1.482082
N4	C15	1.335711
N5	C15	1.434735
N5	C18	1.375251
N5	C19	1.358832
N6	C22	1.367919
N6	C19	1.301486
C7	C10	1.530580
C7	C11	1.521083
C8	C12	1.527104
C8	C9	1.526852
C8	C13	1.521481
C9	H27	1.097446
C9	H26	1.090017
C10	C14	1.523061
C10	H29	1.094651
C10	H28	1.088877
C11	H32	1.090182
C11	H31	1.089758
C11	H30	1.087482
C12	H35	1.091134
C12	H34	1.091036
C12	H33	1.088400
C13	H37	1.091710
C13	H36	1.090988
C13	H38	1.087320
C14	C16	1.532688
C14	H39	1.093223
C14	H40	1.091940
C16	C17	1.504057
C16	H41	1.092891
C16	H42	1.092886
C17	C20	1.393551
C17	C21	1.391470
C18	C22	1.360346
C18	H43	1.076738
C19	H44	1.079211
C20	C23	1.385667
C20	H45	1.083916
C21	C24	1.387774
C21	H46	1.083618
C22	H47	1.078435
C23	C25	1.385977
C23	H48	1.081855
C24	C25	1.383831
C24	H49	1.081872

Solvation input


CPCM Dielectric	-0.03234073Eh
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	-1513.52065150	Eh
Nuclear Repulsion	2494.91772293	Eh
Electronic Energy	-4008.43837444	Eh
One Electron Energy	-7026.73511417	Eh
Two Electron Energy	3018.29673973	Eh
Potential Energy	-3021.68485808	Eh
Kinetic Energy	1508.16420657	Eh
Virial Ratio	2.00355163
Dispersion correction	-0.032096325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.21214	-31.34337	1.86877
y	15.32186	-12.14543	3.17642
z	0.48935	-0.71204	-0.22270
μ [Debye]			9.38456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5206515	Eh
Final Single Point Energy	-1513.55274783
CPCM Dielectric	-0.03234073	Eh
Nuclear Repulsion	2494.91772293	Eh
Dispersion correction	-0.032096325	Eh

Report data

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