oxpoconazole_CONF19_octanol

Title:	oxpoconazole_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435799
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_CONF19_octanol
Cl	-5.280412	-0.953901	0.770084
O	3.028151	1.627593	0.535588
O	2.560461	-2.142741	-1.711502
N	2.598464	-0.453738	-0.202359
N	0.624265	-1.675240	-0.644871
N	-1.469819	-2.106279	-1.171216
C	1.983890	0.686412	0.552748
C	4.061532	-0.241128	-0.343267
C	4.236904	0.917206	0.635542
C	0.791201	1.311609	-0.163580
C	1.657215	0.308576	2.000168
C	4.883731	-1.443555	0.094547
C	4.439535	0.218491	-1.751059
C	0.346473	2.638963	0.444328
C	2.007989	-1.438069	-0.891634
C	-0.966721	3.139879	-0.166679
C	-2.096928	2.171533	0.045674
C	0.001807	-2.060722	0.519268
C	-0.310324	-1.745750	-1.633269
C	-2.590829	1.397011	-0.998347
C	-2.627633	1.971615	1.318989
C	-1.288535	-2.312319	0.168942
C	-3.572566	0.439827	-0.788959
C	-3.610736	1.022886	1.549148
C	-4.071009	0.258207	0.488117
H	4.416695	0.561635	1.658239
H	5.060271	1.575534	0.358337
H	-0.048367	0.618882	-0.126693
H	1.040948	1.458394	-1.218996
H	0.666541	-0.130067	2.092460
H	1.669888	1.202258	2.624000
H	2.376607	-0.395519	2.418064
H	4.871933	-2.247383	-0.638340
H	4.532106	-1.840405	1.048044
H	5.923032	-1.137238	0.228208
H	5.504514	0.454980	-1.781100
H	4.252039	-0.547464	-2.499435
H	3.892412	1.118423	-2.036454
H	0.208782	2.538481	1.524236
H	1.113527	3.401897	0.300207
H	-0.830440	3.321703	-1.235732
H	-1.211600	4.105368	0.283270
H	0.526461	-2.172771	1.451334
H	-0.079375	-1.497331	-2.657727
H	-2.192386	1.526145	-1.997586
H	-2.267789	2.562117	2.153780
H	-2.091602	-2.640637	0.809828
H	-3.927975	-0.164611	-1.611468
H	-4.008962	0.880496	2.545034

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	1.735329
O2	C9	1.405605
O2	C7	1.405915
O3	C15	1.214072
N4	C15	1.338906
N4	C8	1.485135
N4	C7	1.499276
N5	C15	1.425424
N5	C19	1.362116
N5	C18	1.375235
N6	C22	1.367969
N6	C19	1.299193
C7	C11	1.531176
C7	C10	1.525288
C8	C13	1.528403
C8	C12	1.521027
C8	C9	1.526617
C9	H27	1.090033
C9	H26	1.097572
C10	H29	1.094451
C10	C14	1.526173
C10	H28	1.089085
C11	H31	1.089952
C11	H30	1.087364
C11	H32	1.089914
C12	H34	1.091003
C12	H35	1.091715
C12	H33	1.087843
C13	H37	1.087156
C13	H38	1.091179
C13	H36	1.091334
C14	H39	1.093278
C14	C16	1.532555
C14	H40	1.091426
C16	H42	1.092972
C16	C17	1.503381
C16	H41	1.092935
C17	C20	1.390612
C17	C21	1.393896
C18	C22	1.360519
C18	H43	1.075437
C19	H44	1.079149
C20	H45	1.083472
C20	C23	1.387030
C21	H46	1.084000
C21	C24	1.385479
C22	H47	1.078631
C23	H48	1.080825
C23	C25	1.382879
C24	H49	1.081965
C24	C25	1.386496

Solvation input


CPCM Dielectric	-0.02966104Eh
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	-1513.51955246	Eh
Nuclear Repulsion	2502.49101880	Eh
Electronic Energy	-4016.01057126	Eh
One Electron Energy	-7042.50052704	Eh
Two Electron Energy	3026.48995578	Eh
Potential Energy	-3021.68192823	Eh
Kinetic Energy	1508.16237576	Eh
Virial Ratio	2.00355212
Dispersion correction	-0.032082389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.01008	-32.61732	2.39276
y	13.12958	-11.18516	1.94443
z	2.58196	-0.94898	1.63298
μ [Debye]			8.86819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51955246	Eh
Final Single Point Energy	-1513.55163485
CPCM Dielectric	-0.02966104	Eh
Nuclear Repulsion	2502.4910188	Eh
Dispersion correction	-0.032082389	Eh

Report data

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