oxpoconazole_CONF181_gas

Title:	oxpoconazole_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212374
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_CONF181_gas
Cl	-5.151686	1.606231	-2.260698
O	1.934159	1.548453	-0.385999
O	1.995683	-1.561910	2.317362
N	1.890556	-0.616576	0.253133
N	1.784832	-2.945042	0.531847
N	0.881399	-4.708343	-0.436407
C	1.803714	0.775702	0.781878
C	2.253366	-0.599057	-1.185446
C	2.762972	0.843304	-1.262180
C	0.417203	1.033211	1.364334
C	2.936287	1.121203	1.750725
C	3.364004	-1.566564	-1.572091
C	1.045256	-0.750510	-2.109581
C	0.168986	2.479769	1.773378
C	1.905477	-1.652024	1.117631
C	-1.279358	2.712270	2.216938
C	-2.275813	2.447854	1.122236
C	2.614499	-4.005964	0.799907
C	0.744987	-3.440338	-0.199110
C	-3.115347	1.340298	1.154648
C	-2.353386	3.292948	0.018124
C	2.050838	-5.071706	0.169734
C	-4.002876	1.073100	0.122478
C	-3.232361	3.044061	-1.022145
C	-4.053978	1.928780	-0.964171
H	3.820839	0.899810	-0.968072
H	2.666787	1.267119	-2.262249
H	0.270586	0.381599	2.228384
H	-0.317601	0.735771	0.611442
H	3.004810	2.205421	1.837546
H	3.899858	0.757274	1.391950
H	2.772808	0.704012	2.739304
H	3.024436	-2.595550	-1.668341
H	4.188534	-1.539099	-0.858568
H	3.761073	-1.270700	-2.545028
H	1.340708	-0.528328	-3.136256
H	0.649953	-1.762830	-2.111081
H	0.243917	-0.063816	-1.837819
H	0.829210	2.760632	2.597681
H	0.404377	3.149652	0.943014
H	-1.380147	3.744187	2.563302
H	-1.503017	2.078445	3.079029
H	3.508237	-3.898721	1.389382
H	-0.100314	-2.832335	-0.478517
H	-3.078806	0.666281	2.002177
H	-1.713465	4.165997	-0.035338
H	2.420395	-6.083397	0.123770
H	-4.648009	0.206373	0.164907
H	-3.280832	3.711686	-1.871332

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	1.729157
O2	C7	1.406448
O2	C9	1.397090
O3	C15	1.206488
N4	C7	1.491828
N4	C8	1.483728
N4	C15	1.348974
N5	C15	1.424638
N5	C18	1.373229
N5	C19	1.364146
N6	C22	1.366392
N6	C19	1.297210
C7	C11	1.529953
C7	C10	1.525771
C8	C9	1.531663
C8	C13	1.528559
C8	C12	1.522853
C9	H26	1.099443
C9	H27	1.090417
C10	C14	1.523633
C10	H29	1.093277
C10	H28	1.092098
C11	H31	1.090703
C11	H30	1.089845
C11	H32	1.085386
C12	H35	1.091699
C12	H34	1.090742
C12	H33	1.087834
C13	H36	1.091200
C13	H38	1.089746
C13	H37	1.086765
C14	C16	1.532482
C14	H39	1.092820
C14	H40	1.092546
C16	C17	1.503732
C16	H41	1.093151
C16	H42	1.093142
C17	C21	1.392575
C17	C20	1.390161
C18	C22	1.360381
C18	H43	1.075988
C19	H44	1.078086
C20	C23	1.387255
C20	H45	1.083485
C21	C24	1.384450
C21	H46	1.083777
C22	H47	1.078056
C23	C25	1.384054
C23	H48	1.081301
C24	C25	1.386459
C24	H49	1.081291

Total SCF energy

	Value	Units
Total Energy	-1513.49305803	Eh
Nuclear Repulsion	2413.08241019	Eh
Electronic Energy	-3926.57546822	Eh
One Electron Energy	-6863.03434342	Eh
Two Electron Energy	2936.45887520	Eh
Potential Energy	-3021.69006005	Eh
Kinetic Energy	1508.19700202	Eh
Virial Ratio	2.00351151
Dispersion correction	-0.028441018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.31341	-26.00951	1.30390
y	3.76826	-2.51982	1.24843
z	6.22245	-6.42675	-0.20430
μ [Debye]			4.61774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49305803	Eh
Final Single Point Energy	-1513.52149905
Nuclear Repulsion	2413.08241019	Eh
Dispersion correction	-0.028441018	Eh

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