oxpoconazole_CONF75_octanol

Title:	oxpoconazole_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211970
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_CONF75_octanol
Cl	-5.330821	3.614602	1.425642
O	1.847146	1.381911	0.566757
O	3.325979	-2.235219	-1.541157
N	2.576823	-0.628338	-0.127165
N	1.615316	-2.775637	-0.151311
N	0.006665	-4.275216	-0.206699
C	1.536461	0.020189	0.728774
C	3.620192	0.353824	-0.510668
C	3.242284	1.492110	0.434712
C	0.096700	-0.170027	0.257353
C	1.673073	-0.366396	2.199622
C	5.032304	-0.133275	-0.220700
C	3.473419	0.803037	-1.963028
C	-0.173116	0.147948	-1.205870
C	2.578965	-1.851196	-0.666499
C	-1.640214	-0.071849	-1.587874
C	-2.584162	0.834008	-0.847435
C	1.651461	-3.426814	1.057962
C	0.622232	-3.349391	-0.882134
C	-2.678163	2.183003	-1.184409
C	-3.360607	0.367264	0.209028
C	0.645674	-4.341738	1.001369
C	-3.516969	3.043430	-0.493833
C	-4.206561	1.212204	0.914031
C	-4.276454	2.547772	0.555139
H	3.749871	1.394695	1.402627
H	3.484070	2.472740	0.026028
H	-0.507360	0.486122	0.890676
H	-0.239540	-1.180429	0.496041
H	1.275265	-1.358346	2.398086
H	1.100708	0.335551	2.806596
H	2.708420	-0.346203	2.539438
H	5.375416	-0.871731	-0.942272
H	5.108643	-0.564203	0.778450
H	5.718668	0.714397	-0.268156
H	4.216766	1.571066	-2.182485
H	3.632187	-0.016144	-2.661565
H	2.488988	1.230903	-2.155423
H	0.105678	1.181396	-1.423424
H	0.439909	-0.475528	-1.861588
H	-1.912795	-1.114985	-1.406139
H	-1.746738	0.090839	-2.662998
H	2.390498	-3.214628	1.811684
H	0.391123	-3.032954	-1.888097
H	-2.089639	2.575865	-2.005445
H	-3.311546	-0.677296	0.492967
H	0.354170	-5.047391	1.763619
H	-3.578763	4.086635	-0.773791
H	-4.802488	0.828484	1.731367

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	1.734241
O2	C7	1.406080
O2	C9	1.405699
O3	C15	1.212654
N4	C7	1.495183
N4	C8	1.483353
N4	C15	1.336513
N5	C15	1.431303
N5	C18	1.373928
N5	C19	1.359968
N6	C22	1.368278
N6	C19	1.300879
C7	C11	1.526927
C7	C10	1.526870
C8	C13	1.527313
C8	C9	1.527172
C8	C12	1.521646
C9	H26	1.097266
C9	H27	1.089550
C10	C14	1.521490
C10	H28	1.093855
C10	H29	1.091303
C11	H31	1.090298
C11	H32	1.089874
C11	H30	1.087016
C12	H35	1.091740
C12	H34	1.090792
C12	H33	1.087984
C13	H36	1.091144
C13	H38	1.090500
C13	H37	1.088218
C14	C16	1.531866
C14	H40	1.092926
C14	H39	1.092278
C16	C17	1.503285
C16	H41	1.093371
C16	H42	1.092569
C17	C20	1.393619
C17	C21	1.391701
C18	C22	1.360844
C18	H43	1.076706
C19	H44	1.079586
C20	C23	1.385938
C20	H45	1.083882
C21	C24	1.388017
C21	H46	1.083575
C22	H47	1.078863
C23	C25	1.386664
C23	H48	1.081883
C24	C25	1.384713
C24	H49	1.081854

Solvation input


CPCM Dielectric	-0.03089962Eh
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	-1513.52195508	Eh
Nuclear Repulsion	2425.14667047	Eh
Electronic Energy	-3938.66862555	Eh
One Electron Energy	-6887.10831385	Eh
Two Electron Energy	2948.43968830	Eh
Potential Energy	-3021.67818293	Eh
Kinetic Energy	1508.15622785	Eh
Virial Ratio	2.00355781
Dispersion correction	-0.030012253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.21872	-28.56340	1.65532
y	-5.63442	7.10012	1.46570
z	-4.74878	5.53342	0.78464
μ [Debye]			5.96321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52195508	Eh
Final Single Point Energy	-1513.55196733
CPCM Dielectric	-0.03089962	Eh
Nuclear Repulsion	2425.14667047	Eh
Dispersion correction	-0.030012253	Eh

Report data

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