oxpoconazole_CONF252_gas

Title:	oxpoconazole_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212330
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_CONF252_gas
Cl	-6.545580	4.517687	0.994520
O	1.719170	0.778842	0.952838
O	0.984762	-3.106833	-0.239039
N	2.244597	-1.252418	0.126811
N	3.218584	-3.257648	-0.617047
N	5.059774	-4.458606	-0.439205
C	1.114674	-0.464258	0.700055
C	3.396267	-0.366519	-0.167754
C	2.680244	0.983583	-0.040915
C	-0.032013	-0.302584	-0.310815
C	0.655356	-1.033172	2.031073
C	4.497458	-0.448684	0.888685
C	3.971289	-0.523684	-1.569248
C	-1.121253	0.663352	0.141930
C	2.047885	-2.536881	-0.230989
C	-2.175430	0.864225	-0.948794
C	-3.283635	1.773077	-0.500516
C	3.381066	-3.904927	-1.816963
C	4.251275	-3.654590	0.179965
C	-4.426819	1.262958	0.105787
C	-3.174952	3.153686	-0.632725
C	4.535840	-4.613667	-1.690710
C	-5.432971	2.096298	0.568132
C	-4.169559	4.003926	-0.177166
C	-5.296420	3.467077	0.423909
H	3.353151	1.781570	0.275138
H	2.231034	1.279131	-0.999867
H	-0.472634	-1.278245	-0.510374
H	0.379510	0.042118	-1.265982
H	1.510267	-1.209666	2.683466
H	0.116443	-1.967942	1.897687
H	-0.005315	-0.326884	2.532177
H	4.093247	-0.341343	1.895080
H	5.217246	0.356000	0.730774
H	5.053105	-1.380906	0.832048
H	3.183187	-0.577668	-2.321551
H	4.585454	0.349544	-1.798045
H	4.610227	-1.397738	-1.674408
H	-1.617474	0.283974	1.039136
H	-0.693088	1.630595	0.414383
H	-2.586584	-0.106394	-1.239941
H	-1.698457	1.273566	-1.844110
H	2.683045	-3.791951	-2.628060
H	4.325681	-3.355337	1.213352
H	-4.539959	0.191073	0.217824
H	-2.296830	3.578310	-1.104957
H	5.015890	-5.232005	-2.431935
H	-6.317222	1.683224	1.033542
H	-4.071344	5.074694	-0.290869

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	1.729098
O2	C7	1.405209
O2	C9	1.397543
O3	C15	1.206292
N4	C7	1.492156
N4	C8	1.482542
N4	C15	1.347799
N5	C15	1.427964
N5	C18	1.373015
N5	C19	1.363540
N6	C22	1.365582
N6	C19	1.297491
C7	C10	1.537169
C7	C11	1.518633
C8	C9	1.533477
C8	C12	1.528213
C8	C13	1.523002
C9	H27	1.099421
C9	H26	1.090631
C10	C14	1.524616
C10	H29	1.095680
C10	H28	1.088983
C11	H30	1.089789
C11	H32	1.089236
C11	H31	1.087205
C12	H34	1.091122
C12	H33	1.089835
C12	H35	1.086733
C13	H37	1.091821
C13	H36	1.090862
C13	H38	1.087783
C14	C16	1.530137
C14	H39	1.093225
C14	H40	1.092298
C16	C17	1.501694
C16	H42	1.093917
C16	H41	1.093579
C17	C21	1.391177
C17	C20	1.390933
C18	C22	1.360792
C18	H43	1.076046
C19	H44	1.078414
C20	C23	1.385843
C20	H45	1.083647
C21	C24	1.385527
C21	H46	1.083701
C22	H47	1.078056
C23	C25	1.385093
C23	H48	1.081266
C24	C25	1.385393
C24	H49	1.081258

Total SCF energy

	Value	Units
Total Energy	-1513.49323429	Eh
Nuclear Repulsion	2305.26865254	Eh
Electronic Energy	-3818.76188683	Eh
One Electron Energy	-6647.13431528	Eh
Two Electron Energy	2828.37242845	Eh
Potential Energy	-3021.68999880	Eh
Kinetic Energy	1508.19676451	Eh
Virial Ratio	2.00351179
Dispersion correction	-0.027107115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.70349	-29.09225	0.61124
y	-9.31018	10.35605	1.04588
z	-4.09804	3.53343	-0.56461
μ [Debye]			3.39714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49323429	Eh
Final Single Point Energy	-1513.52034141
Nuclear Repulsion	2305.26865254	Eh
Dispersion correction	-0.027107115	Eh

Report data

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