oxpoconazole_CONF282_gas

Title:	oxpoconazole_CONF282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435861
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_CONF282_gas
Cl	-5.778708	2.607671	-2.228593
O	2.897377	1.442033	0.634402
O	2.986166	-2.662248	-1.005673
N	2.411561	-0.633346	-0.140394
N	1.630041	-2.632283	0.813413
N	-0.182550	-3.417039	1.798594
C	2.415069	0.203002	1.099160
C	2.988759	0.125889	-1.269745
C	2.724242	1.535558	-0.753908
C	1.044031	0.405321	1.751304
C	3.409964	-0.317603	2.130113
C	4.493768	-0.093064	-1.442949
C	2.241014	-0.132864	-2.569747
C	-0.073227	0.903303	0.845042
C	2.418367	-1.987953	-0.185039
C	-1.432386	0.858553	1.547369
C	-2.545427	1.293093	0.637992
C	2.030325	-3.705415	1.574435
C	0.277570	-2.530306	0.973248
C	-2.838194	2.641385	0.458211
C	-3.278529	0.361604	-0.089397
C	0.903628	-4.149111	2.193002
C	-3.827831	3.054270	-0.418885
C	-4.272248	0.754632	-0.972223
C	-4.540157	2.103915	-1.132832
H	3.438667	2.260845	-1.146394
H	1.714883	1.871574	-1.023646
H	1.197119	1.130467	2.556144
H	0.736481	-0.514680	2.250335
H	3.070009	-1.246719	2.584602
H	3.526083	0.415284	2.928388
H	4.388330	-0.484062	1.680520
H	4.724955	-1.119430	-1.712717
H	5.043413	0.161596	-0.536265
H	4.862297	0.553521	-2.240924
H	1.163715	-0.034469	-2.429499
H	2.547083	0.598644	-3.319072
H	2.449800	-1.121699	-2.970736
H	0.126122	1.929139	0.526517
H	-0.125144	0.309432	-0.072662
H	-1.401674	1.496419	2.435165
H	-1.623188	-0.155924	1.909863
H	3.054213	-4.035293	1.605545
H	-0.309165	-1.807427	0.428516
H	-2.287377	3.388491	1.017668
H	-3.079694	-0.696112	0.039606
H	0.812735	-4.959413	2.898259
H	-4.047239	4.105667	-0.543708
H	-4.836539	0.017281	-1.526254

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	1.728719
O2	C9	1.402187
O2	C7	1.408481
O3	C15	1.204371
N4	C15	1.355360
N4	C7	1.495321
N4	C8	1.478184
N5	C18	1.375134
N5	C15	1.426017
N5	C19	1.365696
N6	C22	1.367944
N6	C19	1.295840
C7	C11	1.524372
C7	C10	1.531656
C8	C12	1.530684
C8	C9	1.524212
C8	C13	1.521868
C9	H27	1.097484
C9	H26	1.091096
C10	H29	1.090881
C10	C14	1.522354
C10	H28	1.094093
C11	H30	1.088754
C11	H32	1.089515
C11	H31	1.089885
C12	H35	1.091169
C12	H34	1.090430
C12	H33	1.086117
C13	H36	1.090836
C13	H38	1.087280
C13	H37	1.090995
C14	H39	1.092492
C14	C16	1.530549
C14	H40	1.094330
C16	H41	1.093617
C16	C17	1.501550
C16	H42	1.094062
C17	C20	1.391375
C17	C21	1.390757
C18	H43	1.076166
C18	C22	1.359756
C19	H44	1.078677
C20	C23	1.385335
C20	H45	1.083771
C21	C24	1.386121
C21	H46	1.083947
C22	H47	1.078072
C23	H48	1.081275
C23	C25	1.385750
C24	C25	1.384968
C24	H49	1.081231

Total SCF energy

	Value	Units
Total Energy	-1513.49239437	Eh
Nuclear Repulsion	2405.42246105	Eh
Electronic Energy	-3918.91485542	Eh
One Electron Energy	-6847.35342626	Eh
Two Electron Energy	2928.43857084	Eh
Potential Energy	-3021.68539617	Eh
Kinetic Energy	1508.19300179	Eh
Virial Ratio	2.00351374
Dispersion correction	-0.029346495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.78722	-30.57904	1.20818
y	-1.46145	2.46521	1.00376
z	7.56276	-7.25561	0.30715
μ [Debye]			4.06814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49239437	Eh
Final Single Point Energy	-1513.52174087
Nuclear Repulsion	2405.42246105	Eh
Dispersion correction	-0.029346495	Eh

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