oxpoconazole_CONF377_octanol

Title:	oxpoconazole_CONF377_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212029
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_CONF377_octanol
Cl	-5.994477	1.967212	-2.139439
O	3.007369	1.517651	-0.156122
O	1.467698	-1.345410	2.393480
N	2.297529	-0.551499	0.438319
N	1.665180	-2.805048	0.665950
N	2.124290	-4.887068	0.125967
C	2.552756	0.813554	0.977610
C	2.639475	-0.621320	-1.003864
C	2.574079	0.870127	-1.325315
C	1.302615	1.485447	1.561719
C	3.682925	0.814527	1.996218
C	4.057002	-1.141094	-1.224144
C	1.638464	-1.363408	-1.877284
C	0.052752	1.480284	0.691906
C	1.809505	-1.501178	1.240717
C	-1.155933	2.042641	1.443949
C	-2.387749	2.042866	0.585105
C	0.461435	-3.414266	0.414735
C	2.630388	-3.746155	0.496715
C	-2.745194	3.162850	-0.160274
C	-3.173111	0.898390	0.467744
C	0.772584	-4.691470	0.063463
C	-3.850728	3.150422	-0.998405
C	-4.281287	0.864496	-0.364916
C	-4.610369	1.996040	-1.094500
H	3.239400	1.141101	-2.146269
H	1.556459	1.164907	-1.606777
H	1.587703	2.520745	1.772025
H	1.075087	1.036084	2.527625
H	3.401988	0.300724	2.912742
H	3.937860	1.841764	2.259950
H	4.575916	0.336704	1.592521
H	4.309160	-1.080896	-2.283776
H	4.165394	-2.183124	-0.930072
H	4.795254	-0.556025	-0.675147
H	1.790012	-1.047935	-2.911490
H	1.761939	-2.443989	-1.860202
H	0.608163	-1.121147	-1.614224
H	0.209085	2.076088	-0.210428
H	-0.187336	0.466041	0.358691
H	-0.935290	3.059140	1.779654
H	-1.330429	1.446731	2.343814
H	-0.479002	-2.893571	0.484585
H	3.672536	-3.545112	0.687983
H	-2.154586	4.068424	-0.088027
H	-2.922119	0.012103	1.038906
H	0.094226	-5.477434	-0.229543
H	-4.113506	4.032924	-1.566174
H	-4.879379	-0.033805	-0.439761

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	1.734498
O2	C7	1.409884
O2	C9	1.405005
O3	C15	1.212418
N4	C7	1.489747
N4	C8	1.483811
N4	C15	1.335627
N5	C15	1.432223
N5	C18	1.372318
N5	C19	1.358657
N6	C22	1.367214
N6	C19	1.302026
C7	C10	1.534756
C7	C11	1.521462
C8	C9	1.527096
C8	C12	1.525802
C8	C13	1.521703
C9	H27	1.096206
C9	H26	1.090892
C10	C14	1.522747
C10	H28	1.094233
C10	H29	1.089344
C11	H31	1.090762
C11	H32	1.090284
C11	H30	1.087628
C12	H33	1.090884
C12	H35	1.090284
C12	H34	1.088142
C13	H36	1.091821
C13	H38	1.090601
C13	H37	1.087747
C14	C16	1.530599
C14	H40	1.094241
C14	H39	1.092533
C16	C17	1.501660
C16	H42	1.093304
C16	H41	1.093001
C17	C21	1.392980
C17	C20	1.392020
C18	C22	1.360682
C18	H43	1.077230
C19	H44	1.078459
C20	C23	1.387380
C20	H45	1.083560
C21	C24	1.386552
C21	H46	1.083849
C22	H47	1.078778
C23	C25	1.385239
C23	H48	1.081769
C24	C25	1.385994
C24	H49	1.081786

Solvation input


CPCM Dielectric	-0.03146326Eh
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	-1513.52175549	Eh
Nuclear Repulsion	2391.06545297	Eh
Electronic Energy	-3904.58720846	Eh
One Electron Energy	-6818.66632042	Eh
Two Electron Energy	2914.07911197	Eh
Potential Energy	-3021.68163231	Eh
Kinetic Energy	1508.15987683	Eh
Virial Ratio	2.00355525
Dispersion correction	-0.028710532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.92542	-29.96669	0.95872
y	0.36601	1.29713	1.66314
z	3.96962	-4.86801	-0.89840
μ [Debye]			5.38737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52175549	Eh
Final Single Point Energy	-1513.55046602
CPCM Dielectric	-0.03146326	Eh
Nuclear Repulsion	2391.06545297	Eh
Dispersion correction	-0.028710532	Eh

Report data

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