oxpoconazole_CONF315_octanol

Title:	oxpoconazole_CONF315_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435766
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_CONF315_octanol
Cl	-6.126527	0.804413	0.948720
O	2.837441	1.563797	0.217448
O	0.213851	-1.550086	0.916037
N	2.099604	-0.567542	0.121726
N	1.655871	-2.840066	-0.266883
N	2.063682	-4.999578	-0.360460
C	1.701361	0.805992	0.554868
C	3.529035	-0.587752	-0.287164
C	3.959746	0.731087	0.355571
C	0.524886	1.318585	-0.272846
C	1.453562	0.888785	2.060126
C	4.345472	-1.733105	0.293028
C	3.703876	-0.498577	-1.800712
C	0.229345	2.802476	-0.085206
C	1.264402	-1.593905	0.311119
C	-0.960653	3.269288	-0.930794
C	-2.265001	2.665424	-0.491871
C	1.708899	-3.165731	-1.600015
C	1.852721	-3.989018	0.431700
C	-2.925902	3.160426	0.630900
C	-2.829856	1.581726	-1.158193
C	1.965778	-4.501846	-1.631093
C	-4.109790	2.597566	1.080630
C	-4.014138	1.002248	-0.723905
C	-4.644738	1.517048	0.396155
H	4.237312	0.587461	1.408285
H	4.806725	1.186890	-0.157248
H	-0.359608	0.732573	-0.018811
H	0.739030	1.126784	-1.329104
H	0.500926	0.450917	2.344682
H	1.445509	1.934550	2.367795
H	2.237213	0.385200	2.627853
H	4.224880	-2.666558	-0.253575
H	4.117627	-1.905844	1.345408
H	5.403007	-1.469349	0.228140
H	3.134809	0.327722	-2.227602
H	4.756662	-0.335888	-2.036676
H	3.405760	-1.415027	-2.304357
H	0.023197	3.026165	0.965100
H	1.101826	3.396157	-0.365071
H	-0.775788	3.034155	-1.982184
H	-1.025527	4.357988	-0.864988
H	1.513450	-2.451736	-2.381111
H	1.856740	-4.008719	1.510607
H	-2.514437	4.007252	1.167725
H	-2.342423	1.175822	-2.036616
H	2.074090	-5.130001	-2.501426
H	-4.608299	3.000355	1.952172
H	-4.434970	0.160152	-1.256814

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	1.734611
O2	C9	1.404298
O2	C7	1.406698
O3	C15	1.213055
N4	C7	1.494257
N4	C8	1.486900
N4	C15	1.336732
N5	C18	1.373357
N5	C19	1.358992
N5	C15	1.428374
N6	C22	1.368149
N6	C19	1.301251
C7	C11	1.527763
C7	C10	1.527074
C8	C13	1.526221
C8	C9	1.529038
C8	C12	1.521521
C9	H26	1.098125
C9	H27	1.090006
C10	H28	1.090997
C10	H29	1.094681
C10	C14	1.524626
C11	H32	1.090881
C11	H31	1.090114
C11	H30	1.086377
C12	H33	1.088417
C12	H34	1.090530
C12	H35	1.091860
C13	H38	1.087388
C13	H37	1.091103
C13	H36	1.090340
C14	H39	1.093470
C14	C16	1.532654
C14	H40	1.091790
C16	H41	1.093107
C16	H42	1.092615
C16	C17	1.502874
C17	C20	1.393712
C17	C21	1.391922
C18	C22	1.360939
C18	H43	1.076151
C19	H44	1.079094
C20	H45	1.083789
C20	C23	1.385879
C21	H46	1.083502
C21	C24	1.388137
C22	H47	1.078791
C23	H48	1.081821
C23	C25	1.386432
C24	H49	1.081766
C24	C25	1.384633

Solvation input


CPCM Dielectric	-0.03286522Eh
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	-1513.52242162	Eh
Nuclear Repulsion	2388.26975738	Eh
Electronic Energy	-3901.79217900	Eh
One Electron Energy	-6813.79002165	Eh
Two Electron Energy	2911.99784265	Eh
Potential Energy	-3021.67558796	Eh
Kinetic Energy	1508.15316634	Eh
Virial Ratio	2.00356015
Dispersion correction	-0.028243836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.18106	-33.59302	2.58803
y	8.03511	-5.78418	2.25093
z	-5.19861	4.41320	-0.78541
μ [Debye]			8.94390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52242162	Eh
Final Single Point Energy	-1513.55066545
CPCM Dielectric	-0.03286522	Eh
Nuclear Repulsion	2388.26975738	Eh
Dispersion correction	-0.028243836	Eh

Report data

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