oxpoconazole_CONF322_octanol

Title:	oxpoconazole_CONF322_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212060
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_CONF322_octanol
Cl	-6.166865	0.806162	1.078585
O	2.764257	1.521225	0.452872
O	0.168340	-1.687332	0.617342
N	2.087730	-0.600381	0.083582
N	1.730257	-2.827552	-0.567467
N	2.211159	-4.957078	-0.836736
C	1.625599	0.713722	0.624654
C	3.542680	-0.552606	-0.219582
C	3.892947	0.697100	0.588697
C	0.497423	1.293355	-0.226656
C	1.267595	0.633622	2.107825
C	4.345615	-1.738572	0.293729
C	3.821987	-0.298350	-1.698303
C	0.201360	2.763560	0.049186
C	1.264175	-1.652752	0.098103
C	-0.991740	3.277881	-0.764073
C	-2.298108	2.672141	-0.333783
C	1.908624	-3.015628	-1.916031
C	1.900902	-4.036569	0.029190
C	-2.888326	1.627191	-1.039089
C	-2.935443	3.126317	0.819443
C	2.206216	-4.336328	-2.055904
C	-4.075376	1.047040	-0.613505
C	-4.121840	2.562249	1.260958
C	-4.682589	1.521540	0.536846
H	4.093416	0.445681	1.638482
H	4.764811	1.218213	0.193629
H	-0.401348	0.697904	-0.059865
H	0.763090	1.175937	-1.281960
H	2.022958	0.092491	2.679235
H	0.311029	0.146587	2.274789
H	1.204451	1.640875	2.519982
H	4.283793	-2.611440	-0.353724
H	4.053297	-2.025507	1.304493
H	5.398373	-1.451196	0.329128
H	3.254980	0.551568	-2.078901
H	4.882293	-0.080945	-1.836030
H	3.596074	-1.164917	-2.315571
H	-0.000956	2.928189	1.111141
H	1.073495	3.371374	-0.198725
H	-0.821555	3.083737	-1.826326
H	-1.043188	4.363664	-0.653598
H	1.758642	-2.231585	-2.637635
H	1.811435	-4.165616	1.096751
H	-2.419332	1.254166	-1.941782
H	-2.503394	3.942607	1.386605
H	2.408350	-4.871141	-2.970776
H	-4.517871	0.235164	-1.175345
H	-4.601924	2.933691	2.156439

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	1.734452
O2	C7	1.406454
O2	C9	1.404127
O3	C15	1.213120
N4	C7	1.494386
N4	C8	1.486967
N4	C15	1.336390
N5	C15	1.428416
N5	C18	1.373249
N5	C19	1.358985
N6	C22	1.368110
N6	C19	1.301316
C7	C11	1.527867
C7	C10	1.527575
C8	C9	1.528976
C8	C13	1.526196
C8	C12	1.521416
C9	H26	1.097929
C9	H27	1.089855
C10	C14	1.524875
C10	H29	1.094547
C10	H28	1.090949
C11	H30	1.090828
C11	H32	1.090146
C11	H31	1.086323
C12	H35	1.091850
C12	H34	1.090608
C12	H33	1.088538
C13	H37	1.091092
C13	H36	1.090281
C13	H38	1.087656
C14	C16	1.532777
C14	H39	1.093519
C14	H40	1.091566
C16	C17	1.502886
C16	H41	1.093177
C16	H42	1.092601
C17	C21	1.393701
C17	C20	1.392025
C18	C22	1.361019
C18	H43	1.076072
C19	H44	1.079048
C20	C23	1.388087
C20	H45	1.083493
C21	C24	1.385874
C21	H46	1.083821
C22	H47	1.078830
C23	C25	1.384617
C23	H48	1.081947
C24	C25	1.386309
C24	H49	1.081821

Solvation input


CPCM Dielectric	-0.03271880Eh
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	-1513.52211541	Eh
Nuclear Repulsion	2386.01064535	Eh
Electronic Energy	-3899.53276076	Eh
One Electron Energy	-6809.27014446	Eh
Two Electron Energy	2909.73738370	Eh
Potential Energy	-3021.67643161	Eh
Kinetic Energy	1508.15431620	Eh
Virial Ratio	2.00355918
Dispersion correction	-0.028245920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.13344	-33.55546	2.57798
y	8.12880	-5.81342	2.31538
z	-4.18972	3.70754	-0.48218
μ [Debye]			8.89246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52211541	Eh
Final Single Point Energy	-1513.55036133
CPCM Dielectric	-0.0327188	Eh
Nuclear Repulsion	2386.01064535	Eh
Dispersion correction	-0.028245920	Eh

Report data

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