oxpoconazole_CONF57_gas

Title:	oxpoconazole_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212253
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_CONF57_gas
Cl	-5.194052	-0.675323	-0.533924
O	3.137964	1.330913	0.913011
O	2.599478	-2.483032	-1.250156
N	2.441080	-0.412096	-0.339333
N	0.712205	-2.001204	-0.083727
N	-0.777740	-3.226512	0.986491
C	2.004169	0.516332	0.747426
C	3.716509	0.052262	-0.926638
C	3.754988	1.462215	-0.337001
C	0.806100	1.354919	0.295967
C	1.758748	-0.175813	2.079490
C	4.916013	-0.750937	-0.420636
C	3.678204	0.098319	-2.447366
C	0.399130	2.465369	1.255154
C	1.997458	-1.658560	-0.608321
C	-0.810851	3.248778	0.727906
C	-1.970091	2.345432	0.408644
C	-0.526660	-1.537932	-0.466542
C	0.487748	-3.040574	0.769401
C	-2.329794	2.069007	-0.905759
C	-2.659378	1.689978	1.425430
C	-1.423163	-2.304067	0.213536
C	-3.327803	1.153675	-1.206998
C	-3.656185	0.770857	1.145902
C	-3.979681	0.501538	-0.174616
H	4.772650	1.825479	-0.191273
H	3.228854	2.178579	-0.983879
H	-0.043286	0.688686	0.169406
H	1.009831	1.779713	-0.693184
H	0.780377	-0.648655	2.127521
H	1.809495	0.562352	2.878889
H	2.525431	-0.924712	2.277399
H	4.874131	-1.787236	-0.743784
H	4.974279	-0.726242	0.668129
H	5.836847	-0.315809	-0.812870
H	3.697806	-0.895364	-2.888077
H	2.785394	0.615860	-2.801047
H	4.548796	0.642875	-2.817722
H	0.142403	2.040618	2.229298
H	1.228748	3.154106	1.426673
H	-0.523252	3.805633	-0.167729
H	-1.105356	3.993810	1.471230
H	-0.660748	-0.761795	-1.199272
H	1.298143	-3.603857	1.205945
H	-1.814788	2.569252	-1.717345
H	-2.407106	1.888284	2.460506
H	-2.499340	-2.244898	0.173010
H	-3.591633	0.947129	-2.235233
H	-4.173179	0.261215	1.947137

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	1.728815
O2	C7	1.405863
O2	C9	1.400175
O3	C15	1.205875
N4	C7	1.494629
N4	C8	1.478944
N4	C15	1.350121
N5	C15	1.429853
N5	C18	1.376937
N5	C19	1.363268
N6	C22	1.365626
N6	C19	1.297367
C7	C10	1.530494
C7	C11	1.521082
C8	C12	1.529698
C8	C9	1.528764
C8	C13	1.521907
C9	H27	1.099293
C9	H26	1.090336
C10	C14	1.522749
C10	H29	1.095617
C10	H28	1.086895
C11	H32	1.089872
C11	H31	1.089267
C11	H30	1.087702
C12	H35	1.091384
C12	H34	1.090603
C12	H33	1.086321
C13	H38	1.091620
C13	H37	1.090894
C13	H36	1.087206
C14	C16	1.534853
C14	H39	1.093288
C14	H40	1.091807
C16	C17	1.503928
C16	H41	1.093144
C16	H42	1.092857
C17	C21	1.392333
C17	C20	1.390486
C18	C22	1.361318
C18	H43	1.075761
C19	H44	1.079166
C20	C23	1.387299
C20	H45	1.083581
C21	C24	1.384393
C21	H46	1.083674
C22	H47	1.078564
C23	C25	1.384211
C23	H48	1.081450
C24	C25	1.385983
C24	H49	1.081201

Total SCF energy

	Value	Units
Total Energy	-1513.49159855	Eh
Nuclear Repulsion	2496.24666148	Eh
Electronic Energy	-4009.73826004	Eh
One Electron Energy	-7029.24567469	Eh
Two Electron Energy	3019.50741466	Eh
Potential Energy	-3021.68838717	Eh
Kinetic Energy	1508.19678862	Eh
Virial Ratio	2.00351069
Dispersion correction	-0.031996498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.00288	-30.94506	1.05783
y	15.38287	-13.13222	2.25065
z	2.13700	-2.21555	-0.07855
μ [Debye]			6.32422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49159855	Eh
Final Single Point Energy	-1513.52359505
Nuclear Repulsion	2496.24666148	Eh
Dispersion correction	-0.031996498	Eh

Report data

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