oxpoconazole_CONF309_octanol

Title:	oxpoconazole_CONF309_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435768
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_CONF309_octanol
Cl	-6.003970	2.332643	-1.912322
O	2.389542	1.370794	0.929426
O	1.861845	-2.218150	-1.616595
N	2.375013	-0.643694	-0.065996
N	1.567679	-2.758037	0.569277
N	1.770124	-4.347106	2.078167
C	2.222563	0.017957	1.269058
C	2.940393	0.308059	-1.053055
C	3.340474	1.437428	-0.104676
C	0.849701	-0.144190	1.920587
C	3.321411	-0.402733	2.245025
C	4.160394	-0.243517	-1.776688
C	1.888682	0.804566	-2.042483
C	-0.392365	0.159332	1.084375
C	1.943598	-1.844237	-0.466283
C	-0.734053	1.644699	0.928375
C	-2.048892	1.837590	0.225476
C	0.320592	-3.315997	0.714609
C	2.405142	-3.436378	1.400118
C	-2.138665	1.711574	-1.159439
C	-3.216125	2.110695	0.932773
C	0.466357	-4.274059	1.669083
C	-3.345795	1.857927	-1.824193
C	-4.435201	2.263949	0.286869
C	-4.488868	2.136341	-1.091063
H	4.361042	1.301294	0.274326
H	3.284905	2.418399	-0.575552
H	0.856725	0.500137	2.805079
H	0.771968	-1.156497	2.316253
H	3.132795	-1.382435	2.676490
H	3.357360	0.309003	3.070660
H	4.305423	-0.427721	1.776681
H	3.898202	-0.990180	-2.523669
H	4.873665	-0.686337	-1.079536
H	4.667067	0.573677	-2.293071
H	2.337482	1.543556	-2.707561
H	1.491939	0.001646	-2.659417
H	1.056757	1.288095	-1.529888
H	-0.326683	-0.302554	0.095071
H	-1.236331	-0.329632	1.577210
H	0.053068	2.160571	0.378428
H	-0.776052	2.107236	1.917705
H	-0.536415	-2.976183	0.157144
H	3.465422	-3.239957	1.436178
H	-1.249728	1.499073	-1.741929
H	-3.181196	2.213708	2.010761
H	-0.297359	-4.914765	2.081072
H	-3.390052	1.760149	-2.900569
H	-5.329140	2.483254	0.855420

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	1.734513
O2	C9	1.406442
O2	C7	1.404778
O3	C15	1.212317
N4	C15	1.337031
N4	C7	1.497796
N4	C8	1.483163
N5	C19	1.360804
N5	C15	1.431339
N5	C18	1.373924
N6	C19	1.300932
N6	C22	1.368391
C7	C11	1.528711
C7	C10	1.528245
C8	C12	1.521934
C8	C13	1.526952
C8	C9	1.528058
C9	H27	1.089549
C9	H26	1.097148
C10	H29	1.089660
C10	H28	1.094318
C10	C14	1.527777
C11	H32	1.090069
C11	H30	1.086993
C11	H31	1.090657
C12	H35	1.091410
C12	H34	1.091268
C12	H33	1.088224
C13	H38	1.090254
C13	H36	1.090805
C13	H37	1.087517
C14	H40	1.092818
C14	H39	1.093789
C14	C16	1.532123
C16	H41	1.090012
C16	H42	1.092922
C16	C17	1.503355
C17	C20	1.393531
C17	C21	1.391865
C18	H43	1.077359
C18	C22	1.360203
C19	H44	1.078923
C20	C23	1.385814
C20	H45	1.083817
C21	C24	1.388101
C21	H46	1.083462
C22	H47	1.078657
C23	H48	1.081714
C23	C25	1.386221
C24	H49	1.081883
C24	C25	1.384868

Solvation input


CPCM Dielectric	-0.03073108Eh
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	-1513.51927976	Eh
Nuclear Repulsion	2421.30093375	Eh
Electronic Energy	-3934.82021351	Eh
One Electron Energy	-6879.18680879	Eh
Two Electron Energy	2944.36659528	Eh
Potential Energy	-3021.66828501	Eh
Kinetic Energy	1508.14900524	Eh
Virial Ratio	2.00356084
Dispersion correction	-0.030345159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.29535	-30.71942	1.57593
y	0.57200	1.40270	1.97470
z	7.60837	-7.02446	0.58391
μ [Debye]			6.59103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51927976	Eh
Final Single Point Energy	-1513.54962492
CPCM Dielectric	-0.03073108	Eh
Nuclear Repulsion	2421.30093375	Eh
Dispersion correction	-0.030345159	Eh

Report data

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