oxpoconazole_CONF198_octanol

Title:	oxpoconazole_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435795
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_CONF198_octanol
Cl	-4.430568	2.578922	-2.914201
O	2.095400	1.421518	0.588982
O	1.642210	-2.409599	-1.574736
N	2.123934	-0.713016	-0.142887
N	1.241490	-2.748057	0.631192
N	1.385431	-4.149192	2.323344
C	1.724008	0.137018	1.028170
C	2.812605	0.110820	-1.164441
C	3.192499	1.291491	-0.279910
C	0.209248	0.140826	1.229055
C	2.489635	-0.198403	2.304995
C	4.053124	-0.564306	-1.726529
C	1.868763	0.567729	-2.275469
C	-0.285370	1.198777	2.209183
C	1.675554	-1.935089	-0.459978
C	-1.812744	1.199305	2.332846
C	-2.501907	1.540216	1.041431
C	0.045660	-3.425183	0.678078
C	2.016626	-3.245593	1.634551
C	-3.118881	0.562418	0.267107
C	-2.499293	2.849251	0.563555
C	0.149076	-4.261649	1.744036
C	-3.714560	0.869733	-0.948347
C	-3.088021	3.177670	-0.647151
C	-3.691512	2.179357	-1.396510
H	4.125756	1.100175	0.265931
H	3.311597	2.217584	-0.841742
H	-0.112714	-0.837328	1.590689
H	-0.261812	0.290385	0.253427
H	3.535868	-0.430850	2.106215
H	2.052313	-1.035018	2.844691
H	2.464300	0.661071	2.975066
H	3.813885	-1.371602	-2.415526
H	4.684057	-0.962884	-0.930926
H	4.641504	0.171375	-2.278028
H	1.007845	1.106137	-1.876851
H	2.398212	1.244591	-2.947800
H	1.503490	-0.266963	-2.869178
H	0.133130	1.018689	3.202333
H	0.050450	2.192206	1.903657
H	-2.096774	1.921515	3.102136
H	-2.150389	0.221619	2.686245
H	-0.754513	-3.234734	-0.017390
H	3.036353	-2.928065	1.784515
H	-3.138811	-0.464574	0.612186
H	-2.031340	3.635017	1.145200
H	-0.599725	-4.937400	2.126416
H	-4.187735	0.093019	-1.534123
H	-3.076603	4.200832	-0.998260

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	1.734717
O2	C9	1.405527
O2	C7	1.407394
O3	C15	1.212005
N4	C15	1.339796
N4	C7	1.501290
N4	C8	1.482075
N5	C19	1.362023
N5	C15	1.428279
N5	C18	1.375030
N6	C19	1.299744
N6	C22	1.369970
C7	C11	1.526098
C7	C10	1.528027
C8	C9	1.523384
C8	C13	1.527739
C8	C12	1.520074
C9	H26	1.097958
C9	H27	1.089719
C10	H28	1.091432
C10	H29	1.093671
C10	C14	1.524650
C11	H32	1.090107
C11	H31	1.087404
C11	H30	1.090022
C12	H33	1.087970
C12	H34	1.090837
C12	H35	1.091590
C13	H36	1.090853
C13	H38	1.087486
C13	H37	1.091095
C14	H39	1.092667
C14	C16	1.532372
C14	H40	1.092256
C16	C17	1.502970
C16	H41	1.092734
C16	H42	1.093053
C17	C21	1.393537
C17	C20	1.391518
C18	C22	1.358910
C18	H43	1.077137
C19	H44	1.078497
C20	C23	1.388022
C20	H45	1.083600
C21	C24	1.385738
C21	H46	1.083845
C22	H47	1.078683
C23	H48	1.081810
C23	C25	1.384376
C24	H49	1.081789
C24	C25	1.386495

Solvation input


CPCM Dielectric	-0.03045046Eh
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	-1513.52119080	Eh
Nuclear Repulsion	2436.19800627	Eh
Electronic Energy	-3949.71919707	Eh
One Electron Energy	-6909.29778409	Eh
Two Electron Energy	2959.57858702	Eh
Potential Energy	-3021.68142026	Eh
Kinetic Energy	1508.16022946	Eh
Virial Ratio	2.00355464
Dispersion correction	-0.028975553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.29473	-23.28335	1.01137
y	-0.07831	1.88982	1.81151
z	12.95848	-12.11202	0.84647
μ [Debye]			5.69554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5211908	Eh
Final Single Point Energy	-1513.55016636
CPCM Dielectric	-0.03045046	Eh
Nuclear Repulsion	2436.19800627	Eh
Dispersion correction	-0.028975553	Eh

Report data

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