oxpoconazole_CONF81_gas

Title:	oxpoconazole_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212228
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_CONF81_gas
Cl	-5.334897	-0.629882	-0.455463
O	3.301709	1.228368	1.179486
O	2.323931	-2.180645	-1.462181
N	2.351167	-0.273189	-0.230501
N	0.609593	-1.864992	-0.020630
N	-0.826516	-3.307696	0.831140
C	2.180978	0.377773	1.103738
C	3.590365	0.205764	-0.883731
C	3.789912	1.500558	-0.105205
C	0.896974	1.203172	1.253081
C	2.297189	-0.610531	2.258763
C	4.785042	-0.722776	-0.648554
C	3.394088	0.492075	-2.365733
C	0.660476	2.287152	0.210993
C	1.831777	-1.459425	-0.630355
C	-0.655776	3.045739	0.424112
C	-1.869789	2.186819	0.216535
C	-0.635222	-1.283286	-0.115324
C	0.416310	-3.100566	0.529081
C	-2.552744	1.622931	1.288278
C	-2.307766	1.883971	-1.070642
C	-1.496908	-2.189378	0.420542
C	-3.623839	0.765459	1.091335
C	-3.376206	1.029418	-1.288326
C	-4.025259	0.467314	-0.199890
H	4.842967	1.775270	-0.026311
H	3.259945	2.333078	-0.584352
H	0.954394	1.672938	2.240368
H	0.042990	0.527280	1.299104
H	3.159628	-1.264642	2.130631
H	1.404766	-1.222498	2.368334
H	2.432151	-0.056998	3.187836
H	5.681152	-0.272050	-1.078218
H	4.646733	-1.693885	-1.114178
H	4.970490	-0.868776	0.416262
H	2.512228	1.113073	-2.530071
H	4.259722	1.036020	-2.748344
H	3.290888	-0.418255	-2.950589
H	1.469919	3.018301	0.249449
H	0.671712	1.857366	-0.796069
H	-0.685575	3.893774	-0.264512
H	-0.667810	3.471059	1.431161
H	-0.800671	-0.326385	-0.578142
H	1.234340	-3.784985	0.692437
H	-2.239073	1.846362	2.300784
H	-1.802207	2.319064	-1.925204
H	-2.566982	-2.099353	0.517004
H	-4.136427	0.326099	1.935928
H	-3.699271	0.798052	-2.293952

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	1.727515
O2	C7	1.409002
O2	C9	1.401021
O3	C15	1.205947
N4	C7	1.494292
N4	C8	1.480445
N4	C15	1.355288
N5	C15	1.424775
N5	C18	1.377285
N5	C19	1.366083
N6	C22	1.366986
N6	C19	1.295669
C7	C10	1.533706
C7	C11	1.524576
C8	C12	1.531257
C8	C9	1.523947
C8	C13	1.522113
C9	H27	1.097058
C9	H26	1.091153
C10	C14	1.522134
C10	H28	1.094857
C10	H29	1.090063
C11	H30	1.089991
C11	H32	1.089858
C11	H31	1.087625
C12	H33	1.091228
C12	H35	1.090660
C12	H34	1.085812
C13	H37	1.091600
C13	H36	1.091019
C13	H38	1.086926
C14	C16	1.534077
C14	H40	1.094996
C14	H39	1.091447
C16	C17	1.501552
C16	H42	1.093247
C16	H41	1.092819
C17	C21	1.392970
C17	C20	1.390335
C18	C22	1.360389
C18	H43	1.075748
C19	H44	1.079022
C20	C23	1.386106
C20	H45	1.083272
C21	C24	1.385356
C21	H46	1.084054
C22	H47	1.078178
C23	C25	1.384663
C23	H48	1.081259
C24	C25	1.386335
C24	H49	1.081289

Total SCF energy

	Value	Units
Total Energy	-1513.49087041	Eh
Nuclear Repulsion	2511.19516384	Eh
Electronic Energy	-4024.68603425	Eh
One Electron Energy	-7059.05588856	Eh
Two Electron Energy	3034.36985431	Eh
Potential Energy	-3021.68458300	Eh
Kinetic Energy	1508.19371259	Eh
Virial Ratio	2.00351225
Dispersion correction	-0.032826520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.81303	-32.68556	1.12747
y	14.34179	-12.18327	2.15853
z	1.94960	-1.84979	0.09981
μ [Debye]			6.19510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49087041	Eh
Final Single Point Energy	-1513.52369693
Nuclear Repulsion	2511.19516384	Eh
Dispersion correction	-0.032826520	Eh

Report data

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