oxpoconazole_CONF89_gas

Title:	oxpoconazole_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212220
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_CONF89_gas
Cl	-5.149104	-0.623156	-0.927135
O	3.357320	1.178851	1.161095
O	2.127356	-2.124370	-1.522067
N	2.291709	-0.271655	-0.219599
N	0.564486	-1.857428	0.098166
N	-1.551338	-2.059420	0.684415
C	2.215134	0.354163	1.135630
C	3.488922	0.212214	-0.944372
C	3.760934	1.481762	-0.146092
C	0.959520	1.202058	1.371899
C	2.379561	-0.658061	2.263771
C	4.679000	-0.741830	-0.812159
C	3.200874	0.542808	-2.401856
C	0.703264	2.332324	0.384091
C	1.726389	-1.436132	-0.617301
C	-0.637756	3.039821	0.621311
C	-1.815250	2.181288	0.257831
C	0.437112	-3.092504	0.690423
C	-0.680202	-1.295668	0.099725
C	-2.509399	1.448798	1.214893
C	-2.193211	2.039126	-1.075266
C	-0.866480	-3.178048	1.066658
C	-3.531193	0.582022	0.861056
C	-3.220300	1.186866	-1.446730
C	-3.881638	0.455705	-0.471862
H	4.821269	1.738867	-0.131873
H	3.212820	2.334848	-0.563786
H	1.067417	1.632153	2.372742
H	0.092224	0.544730	1.430304
H	1.480187	-1.247817	2.425057
H	2.595144	-0.124407	3.189195
H	3.211944	-1.333401	2.065564
H	5.552648	-0.298092	-1.292426
H	4.490232	-1.699664	-1.288190
H	4.932704	-0.914331	0.234496
H	4.041154	1.100558	-2.819557
H	3.062128	-0.349284	-3.006699
H	2.310121	1.165978	-2.493622
H	1.497281	3.077009	0.467401
H	0.727646	1.956060	-0.643722
H	-0.658146	3.957299	0.028149
H	-0.705883	3.351619	1.667037
H	1.269601	-3.766787	0.793277
H	-0.887265	-0.347272	-0.372116
H	-2.238109	1.539095	2.259909
H	-1.675154	2.602740	-1.842807
H	-1.351696	-3.986907	1.588846
H	-4.035780	-0.006208	1.613522
H	-3.502398	1.087081	-2.485836

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	1.725597
O2	C7	1.409024
O2	C9	1.401213
O3	C15	1.205424
N4	C7	1.494710
N4	C8	1.480792
N4	C15	1.354164
N5	C15	1.428076
N5	C18	1.375647
N5	C19	1.365586
N6	C22	1.366188
N6	C19	1.297712
C7	C10	1.533400
C7	C11	1.524577
C8	C12	1.531002
C8	C9	1.524137
C8	C13	1.522013
C9	H27	1.096655
C9	H26	1.091153
C10	C14	1.522804
C10	H28	1.094674
C10	H29	1.089814
C11	H32	1.090060
C11	H31	1.089804
C11	H30	1.087520
C12	H33	1.091247
C12	H35	1.090692
C12	H34	1.086133
C13	H36	1.091618
C13	H38	1.090964
C13	H37	1.086699
C14	C16	1.534653
C14	H40	1.094792
C14	H39	1.091769
C16	C17	1.501895
C16	H42	1.093344
C16	H41	1.092713
C17	C21	1.392915
C17	C20	1.390810
C18	C22	1.359494
C18	H43	1.076232
C19	H44	1.079335
C20	C23	1.385844
C20	H45	1.083425
C21	C24	1.385368
C21	H46	1.084049
C22	H47	1.078132
C23	C25	1.383994
C23	H48	1.080198
C24	C25	1.386482
C24	H49	1.081331

Total SCF energy

	Value	Units
Total Energy	-1513.49048156	Eh
Nuclear Repulsion	2522.98284729	Eh
Electronic Energy	-4036.47332885	Eh
One Electron Energy	-7083.22614529	Eh
Two Electron Energy	3046.75281644	Eh
Potential Energy	-3021.68367411	Eh
Kinetic Energy	1508.19319255	Eh
Virial Ratio	2.00351234
Dispersion correction	-0.032648341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.28349	-32.72385	1.55964
y	12.29477	-11.01515	1.27961
z	4.40936	-3.96681	0.44255
μ [Debye]			5.24974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49048156	Eh
Final Single Point Energy	-1513.5231299
Nuclear Repulsion	2522.98284729	Eh
Dispersion correction	-0.032648341	Eh

Report data

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