oxpoconazole_CONF56_gas

Title:	oxpoconazole_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212254
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_CONF56_gas
Cl	-5.206708	-0.674966	-0.514605
O	3.134900	1.331506	0.916013
O	2.621106	-2.489443	-1.238601
N	2.450143	-0.413514	-0.340548
N	0.719260	-2.001324	-0.098372
N	-0.784668	-3.218317	0.961461
C	2.002689	0.516609	0.740411
C	3.732934	0.049307	-0.913455
C	3.762323	1.461410	-0.329207
C	0.809301	1.354597	0.276009
C	1.743671	-0.173875	2.070924
C	4.926166	-0.749715	-0.386416
C	3.714549	0.087248	-2.434572
C	0.403187	2.476494	1.221888
C	2.010692	-1.661682	-0.608940
C	-0.807596	3.251626	0.684776
C	-1.967875	2.344434	0.380192
C	-0.514144	-1.532469	-0.491095
C	0.483317	-3.037468	0.755617
C	-2.330116	2.050062	-0.929647
C	-2.656837	1.704860	1.407190
C	-1.419814	-2.293551	0.182228
C	-3.331884	1.134273	-1.216333
C	-3.657634	0.785678	1.142309
C	-3.985215	0.500086	-0.173725
H	4.777358	1.828792	-0.176067
H	3.238833	2.173929	-0.982377
H	-0.041902	0.689890	0.153366
H	1.017664	1.768527	-0.716754
H	1.787421	0.564807	2.870213
H	2.507522	-0.923435	2.277002
H	0.764424	-0.645622	2.110219
H	4.889276	-1.788474	-0.702195
H	4.970151	-0.716538	0.702766
H	5.851853	-0.316814	-0.769582
H	2.831561	0.611494	-2.802703
H	4.595296	0.620635	-2.796893
H	3.729858	-0.909194	-2.869069
H	0.148039	2.064491	2.201946
H	1.232096	3.168390	1.383665
H	-0.520942	3.794717	-0.219601
H	-1.101387	4.008074	1.416743
H	-0.638525	-0.757075	-1.226253
H	1.287446	-3.603787	1.199761
H	-1.814179	2.536724	-1.748881
H	-2.401542	1.916323	2.438921
H	-2.495383	-2.230074	0.133576
H	-3.598044	0.913686	-2.241047
H	-4.174915	0.288920	1.951394

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	1.728870
O2	C7	1.405985
O2	C9	1.400395
O3	C15	1.205930
N4	C7	1.494596
N4	C8	1.479182
N4	C15	1.350213
N5	C15	1.429627
N5	C18	1.376714
N5	C19	1.363290
N6	C22	1.365945
N6	C19	1.297253
C7	C10	1.530382
C7	C11	1.521224
C8	C12	1.529709
C8	C9	1.528478
C8	C13	1.521701
C9	H27	1.099253
C9	H26	1.090283
C10	C14	1.522586
C10	H29	1.095596
C10	H28	1.086933
C11	H31	1.089852
C11	H30	1.089233
C11	H32	1.087664
C12	H35	1.091383
C12	H34	1.090575
C12	H33	1.086323
C13	H37	1.091556
C13	H36	1.090881
C13	H38	1.087161
C14	C16	1.534703
C14	H39	1.093326
C14	H40	1.091779
C16	C17	1.504000
C16	H41	1.093168
C16	H42	1.092841
C17	C21	1.392282
C17	C20	1.390522
C18	C22	1.361194
C18	H43	1.075715
C19	H44	1.079168
C20	C23	1.387227
C20	H45	1.083594
C21	C24	1.384432
C21	H46	1.083679
C22	H47	1.078538
C23	C25	1.384220
C23	H48	1.081452
C24	C25	1.385936
C24	H49	1.081188

Total SCF energy

	Value	Units
Total Energy	-1513.49160205	Eh
Nuclear Repulsion	2496.10363720	Eh
Electronic Energy	-4009.59523925	Eh
One Electron Energy	-7028.96113911	Eh
Two Electron Energy	3019.36589986	Eh
Potential Energy	-3021.69067036	Eh
Kinetic Energy	1508.19906831	Eh
Virial Ratio	2.00350917
Dispersion correction	-0.032000024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.09326	-31.03100	1.06226
y	15.38832	-13.13890	2.24942
z	2.05753	-2.14191	-0.08438
μ [Debye]			6.32668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49160205	Eh
Final Single Point Energy	-1513.52360207
Nuclear Repulsion	2496.1036372	Eh
Dispersion correction	-0.032000024	Eh

Report data

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