oxpoconazole_CONF172_gas

Title:	oxpoconazole_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212381
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_CONF172_gas
Cl	-4.661462	1.638979	-2.940750
O	2.337125	1.533273	0.311782
O	1.503007	-2.442782	-1.378585
N	2.216213	-0.680220	-0.128548
N	1.112871	-2.509214	0.854031
N	1.098367	-3.628408	2.754814
C	1.895825	0.344240	0.918513
C	2.935674	-0.045493	-1.255195
C	3.402782	1.218340	-0.540929
C	0.390615	0.472347	1.149003
C	2.671825	0.134400	2.218757
C	4.115454	-0.880382	-1.729597
C	2.011476	0.329407	-2.415741
C	-0.020853	1.711312	1.935839
C	1.613847	-1.875558	-0.320985
C	-1.530333	1.740016	2.199776
C	-2.345788	1.719868	0.937273
C	-0.136241	-3.070797	0.967693
C	1.817318	-2.905704	1.953569
C	-2.421382	2.846795	0.123512
C	-3.006278	0.568935	0.521747
C	-0.127580	-3.728621	2.157947
C	-3.129199	2.831321	-1.066603
C	-3.719959	0.533092	-0.666758
C	-3.775820	1.668705	-1.456618
H	4.336229	1.042130	0.013148
H	3.565193	2.051708	-1.225047
H	0.029362	-0.412389	1.677264
H	-0.104228	0.483365	0.174082
H	3.703198	-0.162685	2.027857
H	2.213935	-0.617466	2.856698
H	2.694480	1.068876	2.778135
H	3.795871	-1.771926	-2.263652
H	4.744807	-1.184344	-0.892005
H	4.729626	-0.290171	-2.411907
H	2.579307	0.882425	-3.166199
H	1.589830	-0.548176	-2.897018
H	1.193927	0.968632	-2.081082
H	0.491508	1.741804	2.900678
H	0.275213	2.613171	1.396738
H	-1.769408	2.635021	2.779746
H	-1.804575	0.887304	2.826574
H	-0.891511	-2.941176	0.212174
H	2.859898	-2.663159	2.083796
H	-1.918907	3.759174	0.422957
H	-2.961882	-0.322396	1.136585
H	-0.935511	-4.275241	2.617025
H	-3.181190	3.716069	-1.686021
H	-4.228469	-0.370043	-0.974849

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	1.728552
O2	C7	1.405940
O2	C9	1.400687
O3	C15	1.205216
N4	C7	1.499501
N4	C8	1.479809
N4	C15	1.352298
N5	C15	1.425889
N5	C18	1.374254
N5	C19	1.364710
N6	C22	1.367201
N6	C19	1.296605
C7	C11	1.528674
C7	C10	1.528134
C8	C13	1.530215
C8	C9	1.525005
C8	C12	1.521176
C9	H26	1.099716
C9	H27	1.090366
C10	C14	1.524287
C10	H29	1.093372
C10	H28	1.091935
C11	H30	1.090153
C11	H32	1.089340
C11	H31	1.087168
C12	H35	1.091377
C12	H34	1.090889
C12	H33	1.087290
C13	H36	1.091535
C13	H38	1.090409
C13	H37	1.086078
C14	C16	1.532650
C14	H39	1.092867
C14	H40	1.091620
C16	C17	1.503092
C16	H42	1.093253
C16	H41	1.092957
C17	C20	1.392080
C17	C21	1.390524
C18	C22	1.359968
C18	H43	1.076124
C19	H44	1.078314
C20	C23	1.384781
C20	H45	1.083782
C21	C24	1.386784
C21	H46	1.083729
C22	H47	1.078100
C23	C25	1.386328
C23	H48	1.081277
C24	C25	1.384419
C24	H49	1.081275

Total SCF energy

	Value	Units
Total Energy	-1513.49242323	Eh
Nuclear Repulsion	2448.15103556	Eh
Electronic Energy	-3961.64345879	Eh
One Electron Energy	-6933.05656720	Eh
Two Electron Energy	2971.41310842	Eh
Potential Energy	-3021.69153966	Eh
Kinetic Energy	1508.19911643	Eh
Virial Ratio	2.00350969
Dispersion correction	-0.029244904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.80408	-25.93157	0.87251
y	3.78063	-2.37029	1.41034
z	11.54150	-11.28212	0.25937
μ [Debye]			4.26660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49242323	Eh
Final Single Point Energy	-1513.52166813
Nuclear Repulsion	2448.15103556	Eh
Dispersion correction	-0.029244904	Eh

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