oxpoconazole_CONF65_octanol

Title:	oxpoconazole_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211981
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_CONF65_octanol
Cl	-3.343228	3.314962	-3.172988
O	1.762980	1.174415	0.758556
O	2.314492	-2.674941	-1.348766
N	1.646076	-0.871203	-0.150169
N	1.648324	-3.027635	0.791740
N	2.086021	-4.546611	2.321707
C	1.357876	-0.124347	1.113423
C	1.793857	0.078786	-1.281812
C	1.388222	1.377316	-0.580991
C	-0.147251	-0.153844	1.415819
C	2.201010	-0.532182	2.307004
C	3.244684	0.182959	-1.747567
C	0.851147	-0.221744	-2.437043
C	-0.611873	0.904588	2.412440
C	1.895512	-2.170794	-0.328137
C	-2.121668	1.158910	2.316759
C	-2.502663	1.711410	0.971387
C	0.434353	-3.451974	1.273686
C	2.605230	-3.739161	1.442740
C	-3.125429	0.921127	0.009758
C	-2.161345	3.017386	0.623478
C	0.731835	-4.382301	2.221923
C	-3.390802	1.403639	-1.264592
C	-2.420195	3.519876	-0.641914
C	-3.029686	2.702038	-1.581210
H	1.920950	2.244458	-0.970735
H	0.312039	1.573647	-0.677666
H	-0.416591	-1.138391	1.797852
H	-0.691573	-0.041984	0.475470
H	1.838071	-1.438052	2.786097
H	2.151804	0.260715	3.054324
H	3.248490	-0.663684	2.035048
H	3.606583	-0.743347	-2.186889
H	3.906192	0.455383	-0.923584
H	3.324301	0.961397	-2.508062
H	1.155627	-1.095702	-3.009240
H	-0.171306	-0.376867	-2.087513
H	0.839160	0.629979	-3.120058
H	-0.369389	0.596284	3.432321
H	-0.090628	1.849295	2.244184
H	-2.408902	1.860943	3.103257
H	-2.669698	0.233118	2.509440
H	-0.504166	-3.101676	0.880134
H	3.656717	-3.601971	1.241688
H	-3.405823	-0.097527	0.250535
H	-1.679149	3.660719	1.350434
H	0.040692	-4.949766	2.825455
H	-3.869378	0.768606	-1.998151
H	-2.145748	4.536331	-0.890689

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	1.734284
O2	C7	1.405995
O2	C9	1.405702
O3	C15	1.213009
N4	C7	1.495834
N4	C8	1.484902
N4	C15	1.335226
N5	C15	1.431574
N5	C18	1.373339
N5	C19	1.358580
N6	C22	1.367763
N6	C19	1.301590
C7	C10	1.535487
C7	C11	1.517182
C8	C9	1.530317
C8	C12	1.527311
C8	C13	1.521045
C9	H27	1.098208
C9	H26	1.089787
C10	C14	1.526239
C10	H29	1.092271
C10	H28	1.089874
C11	H31	1.090685
C11	H32	1.090168
C11	H30	1.087132
C12	H34	1.091218
C12	H35	1.091172
C12	H33	1.087206
C13	H38	1.091827
C13	H37	1.091625
C13	H36	1.088081
C14	C16	1.534052
C14	H39	1.092706
C14	H40	1.092006
C16	C17	1.503476
C16	H42	1.092956
C16	H41	1.092672
C17	C21	1.393956
C17	C20	1.391803
C18	C22	1.361307
C18	H43	1.076294
C19	H44	1.079290
C20	C23	1.388239
C20	H45	1.083628
C21	C24	1.385899
C21	H46	1.083907
C22	H47	1.078863
C23	C25	1.384374
C23	H48	1.081855
C24	C25	1.386584
C24	H49	1.081846

Solvation input


CPCM Dielectric	-0.03084001Eh
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	-1513.52049752	Eh
Nuclear Repulsion	2466.70379909	Eh
Electronic Energy	-3980.22429661	Eh
One Electron Energy	-6969.67794774	Eh
Two Electron Energy	2989.45365114	Eh
Potential Energy	-3021.67753532	Eh
Kinetic Energy	1508.15703780	Eh
Virial Ratio	2.00355630
Dispersion correction	-0.030877211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.06281	-13.07508	-1.01227
y	-2.52199	4.55451	2.03252
z	13.03513	-12.40808	0.62706
μ [Debye]			5.98755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52049752	Eh
Final Single Point Energy	-1513.55137473
CPCM Dielectric	-0.03084001	Eh
Nuclear Repulsion	2466.70379909	Eh
Dispersion correction	-0.030877211	Eh

Report data

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