oxpoconazole_CONF169_octanol

Title:	oxpoconazole_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435803
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_CONF169_octanol
Cl	-4.750535	1.646016	-2.701139
O	2.361110	1.543872	0.479174
O	1.850979	-2.313936	-1.615701
N	2.296364	-0.602582	-0.195020
N	1.077551	-2.491802	0.504851
N	-0.565396	-3.628716	1.426436
C	1.944798	0.289497	0.958303
C	3.126669	0.134141	-1.179495
C	3.497346	1.341490	-0.324168
C	0.438409	0.369856	1.207384
C	2.727853	-0.059927	2.223600
C	4.371228	-0.631943	-1.598833
C	2.308385	0.590487	-2.386950
C	0.014663	1.566851	2.052764
C	1.774099	-1.789520	-0.524746
C	-1.486542	1.546796	2.359883
C	-2.337245	1.575144	1.121095
C	1.584678	-3.036322	1.659408
C	-0.214730	-2.904532	0.404804
C	-2.971061	0.427905	0.653060
C	-2.472487	2.747604	0.380270
C	0.551813	-3.729513	2.211044
C	-3.713990	0.437712	-0.518993
C	-3.211220	2.779697	-0.791949
C	-3.825871	1.618139	-1.234207
H	4.394754	1.151037	0.278669
H	3.674735	2.237497	-0.918994
H	0.105690	-0.537051	1.714271
H	-0.073388	0.404655	0.241813
H	3.758061	-0.340907	2.006741
H	2.267204	-0.874333	2.776458
H	2.751584	0.804849	2.886357
H	4.147258	-1.457543	-2.270336
H	4.905759	-1.025719	-0.733045
H	5.047843	0.043601	-2.124982
H	1.938043	-0.246027	-2.974748
H	1.456036	1.200253	-2.083165
H	2.934163	1.200313	-3.040729
H	0.550704	1.571840	3.005095
H	0.266165	2.501080	1.547072
H	-1.721991	2.408838	2.988779
H	-1.725636	0.658266	2.949767
H	2.614149	-2.926329	1.953035
H	-0.845540	-2.616233	-0.422063
H	-2.887093	-0.497355	1.210637
H	-1.995728	3.659121	0.721577
H	0.557424	-4.302708	3.124834
H	-4.196515	-0.466313	-0.865628
H	-3.306998	3.700805	-1.351221

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	1.734264
O2	C7	1.405823
O2	C9	1.406182
O3	C15	1.212891
N4	C15	1.338022
N4	C7	1.499853
N4	C8	1.483697
N5	C18	1.373565
N5	C15	1.427743
N5	C19	1.360274
N6	C22	1.368914
N6	C19	1.300439
C7	C11	1.528479
C7	C10	1.528956
C8	C13	1.528328
C8	C9	1.525345
C8	C12	1.520413
C9	H27	1.090006
C9	H26	1.097737
C10	H28	1.090925
C10	H29	1.093378
C10	C14	1.525459
C11	H32	1.089792
C11	H31	1.086787
C11	H30	1.089636
C12	H33	1.087517
C12	H34	1.091042
C12	H35	1.091330
C13	H38	1.091290
C13	H37	1.091146
C13	H36	1.087389
C14	C16	1.532430
C14	H40	1.091678
C14	H39	1.092840
C16	H41	1.092732
C16	C17	1.503029
C16	H42	1.092984
C17	C21	1.393476
C17	C20	1.391739
C18	H43	1.076163
C18	C22	1.360745
C19	H44	1.079234
C20	C23	1.387713
C20	H45	1.083535
C21	H46	1.083814
C21	C24	1.385949
C22	H47	1.078701
C23	H48	1.081780
C23	C25	1.384722
C24	H49	1.081850
C24	C25	1.386580

Solvation input


CPCM Dielectric	-0.03037990Eh
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	-1513.52125124	Eh
Nuclear Repulsion	2451.71585749	Eh
Electronic Energy	-3965.23710873	Eh
One Electron Energy	-6940.53137003	Eh
Two Electron Energy	2975.29426130	Eh
Potential Energy	-3021.68103952	Eh
Kinetic Energy	1508.15978828	Eh
Virial Ratio	2.00355497
Dispersion correction	-0.029469153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.22746	-27.71862	2.50884
y	3.75486	-1.85372	1.90113
z	13.51038	-12.06092	1.44946
μ [Debye]			8.80854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52125124	Eh
Final Single Point Energy	-1513.55072039
CPCM Dielectric	-0.0303799	Eh
Nuclear Repulsion	2451.71585749	Eh
Dispersion correction	-0.029469153	Eh

Report data

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