oxpoconazole_CONF48_octanol

Title:	oxpoconazole_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435740
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_CONF48_octanol
Cl	-4.367591	1.221581	-2.630687
O	1.484735	1.401096	-0.676930
O	2.164876	-1.238084	2.421425
N	1.661284	-0.619556	0.296881
N	1.898689	-2.882625	0.882166
N	1.357745	-5.012017	0.992029
C	1.756730	0.843523	0.583929
C	1.040027	-0.845024	-1.036610
C	0.534318	0.577087	-1.299773
C	0.686962	1.269176	1.601598
C	3.155241	1.273778	0.980956
C	2.066383	-1.223569	-2.100061
C	-0.135060	-1.811726	-1.037255
C	0.476281	2.783332	1.681603
C	1.917570	-1.504998	1.263879
C	-0.986388	3.149414	1.966779
C	-1.891863	2.708086	0.850482
C	2.823292	-3.555780	0.121824
C	1.055061	-3.813940	1.399802
C	-1.854157	3.352343	-0.385218
C	-2.727299	1.602926	0.984760
C	2.464228	-4.866300	0.200656
C	-2.613259	2.908392	-1.455977
C	-3.492622	1.138474	-0.076581
C	-3.424477	1.795607	-1.292866
H	0.499673	0.813290	-2.363310
H	-0.472608	0.727781	-0.888544
H	0.945725	0.880607	2.585178
H	-0.251274	0.778928	1.330198
H	3.894490	0.910606	0.266130
H	3.422217	0.913366	1.971263
H	3.213770	2.362956	1.000055
H	1.594348	-1.202159	-3.083528
H	2.456671	-2.229008	-1.959465
H	2.905746	-0.527577	-2.117880
H	-0.709228	-1.656043	-1.952902
H	0.166598	-2.857591	-1.033652
H	-0.808641	-1.634601	-0.197670
H	1.106438	3.212546	2.463661
H	0.773807	3.268433	0.749831
H	-1.060028	4.231411	2.101374
H	-1.306786	2.695090	2.907670
H	3.654603	-3.063813	-0.353082
H	0.232848	-3.545751	2.045475
H	-1.216882	4.218085	-0.522672
H	-2.782927	1.082570	1.933596
H	2.952373	-5.710524	-0.260718
H	-2.568515	3.423518	-2.406311
H	-4.129128	0.272895	0.049878

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	1.734571
O2	C7	1.405217
O2	C9	1.403644
O3	C15	1.213390
N4	C8	1.488286
N4	C7	1.494024
N4	C15	1.335955
N5	C15	1.429656
N5	C19	1.359045
N5	C18	1.373371
N6	C22	1.368141
N6	C19	1.301263
C7	C10	1.536631
C7	C11	1.516108
C8	C12	1.525658
C8	C9	1.532121
C8	C13	1.521625
C9	H26	1.090001
C9	H27	1.098052
C10	H28	1.088749
C10	C14	1.530835
C10	H29	1.092835
C11	H32	1.090917
C11	H31	1.087143
C11	H30	1.090577
C12	H33	1.091092
C12	H34	1.087658
C12	H35	1.090529
C13	H38	1.090866
C13	H37	1.088505
C13	H36	1.091932
C14	C16	1.534517
C14	H40	1.091808
C14	H39	1.092217
C16	C17	1.503587
C16	H41	1.092820
C16	H42	1.092859
C17	C21	1.391892
C17	C20	1.394074
C18	C22	1.361104
C18	H43	1.076404
C19	H44	1.079284
C20	H45	1.083754
C20	C23	1.385588
C21	H46	1.083584
C21	C24	1.388481
C22	H47	1.078826
C23	H48	1.081893
C23	C25	1.386712
C24	H49	1.081831
C24	C25	1.384130

Solvation input


CPCM Dielectric	-0.02973485Eh
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	-1513.52011468	Eh
Nuclear Repulsion	2480.30005515	Eh
Electronic Energy	-3993.82016984	Eh
One Electron Energy	-6997.21582408	Eh
Two Electron Energy	3003.39565425	Eh
Potential Energy	-3021.67696122	Eh
Kinetic Energy	1508.15684654	Eh
Virial Ratio	2.00355617
Dispersion correction	-0.031486726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.96073	-17.77021	0.19052
y	5.01944	-3.10343	1.91601
z	5.52947	-6.54967	-1.02019
μ [Debye]			5.53867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52011468	Eh
Final Single Point Energy	-1513.55160141
CPCM Dielectric	-0.02973485	Eh
Nuclear Repulsion	2480.30005515	Eh
Dispersion correction	-0.031486726	Eh

Report data

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