oxpoconazole_CONF79_gas

Title:	oxpoconazole_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212230
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_CONF79_gas
Cl	-5.326389	-0.636023	-0.433518
O	3.304048	1.240656	1.153701
O	2.329524	-2.197156	-1.452882
N	2.357560	-0.279736	-0.238522
N	0.616684	-1.871684	-0.012141
N	-0.812330	-3.314435	0.851720
C	2.180767	0.392440	1.083698
C	3.599284	0.189349	-0.894379
C	3.799393	1.493740	-0.132047
C	0.899050	1.224868	1.210544
C	2.285534	-0.577532	2.254917
C	4.791099	-0.738283	-0.642369
C	3.408567	0.457201	-2.380605
C	0.671017	2.288639	0.145788
C	1.837612	-1.469297	-0.626843
C	-0.642598	3.056903	0.338944
C	-1.858404	2.195104	0.156684
C	-0.630820	-1.295828	-0.109937
C	0.429318	-3.103637	0.547719
C	-2.302032	1.862463	-1.121034
C	-2.536104	1.656145	1.244473
C	-1.487615	-2.201183	0.435172
C	-3.371421	1.003104	-1.313828
C	-3.607633	0.794002	1.072505
C	-4.015068	0.466291	-0.209612
H	4.853180	1.765354	-0.051751
H	3.275264	2.321882	-0.624944
H	0.954020	1.714179	2.188478
H	0.042379	0.552945	1.266400
H	2.408891	-0.009367	3.176771
H	3.150455	-1.231949	2.146457
H	1.392954	-1.189430	2.363728
H	4.969514	-0.872883	0.425191
H	5.690560	-0.292915	-1.070963
H	4.654721	-1.714285	-1.098427
H	2.519357	1.064411	-2.556554
H	4.268919	1.008983	-2.763763
H	3.320859	-0.460444	-2.956213
H	1.483168	3.017314	0.171952
H	0.683813	1.838440	-0.852290
H	-0.670736	3.885251	-0.373202
H	-0.652345	3.510105	1.333763
H	-0.801545	-0.343797	-0.581094
H	1.250662	-3.783249	0.714621
H	-1.800161	2.277612	-1.987586
H	-2.217623	1.903289	2.249930
H	-2.558010	-2.115988	0.532240
H	-3.699315	0.748633	-2.312222
H	-4.116258	0.374413	1.929384

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	1.727655
O2	C7	1.409302
O2	C9	1.400916
O3	C15	1.205859
N4	C7	1.493768
N4	C8	1.480563
N4	C15	1.355063
N5	C15	1.424935
N5	C18	1.377476
N5	C19	1.366110
N6	C22	1.367060
N6	C19	1.295586
C7	C10	1.533566
C7	C11	1.524328
C8	C12	1.531154
C8	C9	1.524018
C8	C13	1.522165
C9	H27	1.097031
C9	H26	1.091187
C10	C14	1.522272
C10	H28	1.094898
C10	H29	1.090177
C11	H31	1.090006
C11	H30	1.089882
C11	H32	1.087639
C12	H34	1.091364
C12	H33	1.090703
C12	H35	1.085895
C13	H37	1.091549
C13	H36	1.091035
C13	H38	1.086779
C14	C16	1.533989
C14	H40	1.094990
C14	H39	1.091440
C16	C17	1.501366
C16	H42	1.093230
C16	H41	1.092751
C17	C20	1.392846
C17	C21	1.390338
C18	C22	1.360481
C18	H43	1.075871
C19	H44	1.079043
C20	C23	1.385374
C20	H45	1.084037
C21	C24	1.386015
C21	H46	1.083261
C22	H47	1.078159
C23	C25	1.386269
C23	H48	1.081231
C24	C25	1.384638
C24	H49	1.081201

Total SCF energy

	Value	Units
Total Energy	-1513.49086997	Eh
Nuclear Repulsion	2511.07082305	Eh
Electronic Energy	-4024.56169302	Eh
One Electron Energy	-7058.80383604	Eh
Two Electron Energy	3034.24214302	Eh
Potential Energy	-3021.68575118	Eh
Kinetic Energy	1508.19488120	Eh
Virial Ratio	2.00351148
Dispersion correction	-0.032812056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.79469	-32.67104	1.12365
y	14.37840	-12.21248	2.16592
z	1.63892	-1.57006	0.06886
μ [Debye]			6.20456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49086997	Eh
Final Single Point Energy	-1513.52368203
Nuclear Repulsion	2511.07082305	Eh
Dispersion correction	-0.032812056	Eh

Report data

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