oxpoconazole_CONF71_gas

Title:	oxpoconazole_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212238
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_CONF71_gas
Cl	-5.432086	3.300733	1.548185
O	1.970189	1.432365	0.565492
O	3.259052	-2.176527	-1.621831
N	2.631869	-0.614894	-0.097576
N	1.531301	-2.692361	-0.247188
N	-0.198818	-4.051730	-0.385116
C	1.602853	0.086460	0.730001
C	3.719591	0.321045	-0.464376
C	3.365521	1.482478	0.465347
C	0.164883	-0.052145	0.237701
C	1.695021	-0.283878	2.211807
C	5.098624	-0.237361	-0.143321
C	3.631066	0.783692	-1.919535
C	-0.071926	0.297139	-1.224229
C	2.550882	-1.809387	-0.717114
C	-1.518360	0.031213	-1.651791
C	-2.519232	0.834818	-0.869351
C	1.406878	-3.290832	0.982445
C	0.551603	-3.215604	-1.035575
C	-2.645213	2.205622	-1.078356
C	-3.318241	0.246346	0.104323
C	0.331678	-4.119544	0.870941
C	-3.535368	2.969509	-0.342753
C	-4.215593	0.994519	0.851996
C	-4.317500	2.355914	0.623428
H	3.852069	1.373261	1.444972
H	3.654869	2.449260	0.052344
H	-0.431618	0.615258	0.866259
H	-0.205208	-1.055571	0.454359
H	1.215559	-1.236159	2.420974
H	1.179239	0.476698	2.797976
H	2.727078	-0.340287	2.558607
H	5.844359	0.554069	-0.237065
H	5.382048	-1.039587	-0.820051
H	5.141074	-0.615397	0.879053
H	4.396520	1.539487	-2.104232
H	3.795061	-0.032298	-2.617216
H	2.661506	1.234987	-2.132171
H	0.176463	1.346859	-1.396297
H	0.585736	-0.281425	-1.878653
H	-1.737214	-1.034585	-1.542253
H	-1.618590	0.256713	-2.716659
H	2.105191	-3.119256	1.781917
H	0.438712	-2.929995	-2.070094
H	-2.037848	2.690765	-1.833622
H	-3.242704	-0.819301	0.285227
H	-0.078666	-4.772119	1.624824
H	-3.623608	4.032503	-0.519725
H	-4.830963	0.520920	1.604436

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	1.729208
O2	C7	1.404799
O2	C9	1.399818
O3	C15	1.206155
N4	C7	1.495211
N4	C8	1.481102
N4	C15	1.348036
N5	C15	1.428292
N5	C18	1.373188
N5	C19	1.362037
N6	C22	1.365175
N6	C19	1.298205
C7	C11	1.530161
C7	C10	1.526214
C8	C13	1.529499
C8	C9	1.529273
C8	C12	1.522047
C9	H26	1.099237
C9	H27	1.090395
C10	C14	1.521617
C10	H28	1.093767
C10	H29	1.091225
C11	H32	1.090227
C11	H31	1.090000
C11	H30	1.086496
C12	H33	1.091453
C12	H35	1.090854
C12	H34	1.087133
C13	H36	1.091448
C13	H38	1.090380
C13	H37	1.086045
C14	C16	1.531567
C14	H40	1.093401
C14	H39	1.092345
C16	C17	1.503243
C16	H41	1.093536
C16	H42	1.093087
C17	C20	1.392357
C17	C21	1.390236
C18	C22	1.362076
C18	H43	1.075284
C19	H44	1.079142
C20	C23	1.384562
C20	H45	1.083828
C21	C24	1.387090
C21	H46	1.083529
C22	H47	1.078228
C23	C25	1.386267
C23	H48	1.081232
C24	C25	1.384205
C24	H49	1.081269

Total SCF energy

	Value	Units
Total Energy	-1513.49348838	Eh
Nuclear Repulsion	2435.03017794	Eh
Electronic Energy	-3948.52366632	Eh
One Electron Energy	-6906.74001047	Eh
Two Electron Energy	2958.21634415	Eh
Potential Energy	-3021.69277790	Eh
Kinetic Energy	1508.19928952	Eh
Virial Ratio	2.00351028
Dispersion correction	-0.030276694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.41205	-30.10728	1.30477
y	-4.48237	5.46268	0.98031
z	-4.78013	5.35581	0.57568
μ [Debye]			4.39874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49348838	Eh
Final Single Point Energy	-1513.52376508
Nuclear Repulsion	2435.03017794	Eh
Dispersion correction	-0.030276694	Eh

Report data

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