propiconazole_RR_CONF51_gas

Title:	propiconazole_RR_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434878
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF51_gas
Cl	-0.031692	-1.071167	2.133424
Cl	0.442217	-5.180218	-1.221196
O	-0.595420	1.253735	0.378999
O	0.438881	1.452383	-1.579576
N	1.834893	2.653638	0.580232
N	1.515311	3.165994	1.772114
N	1.948324	4.806365	0.305697
C	0.499688	0.805034	-0.342245
C	-1.638378	1.587446	-0.521325
C	-0.923346	1.665541	-1.882208
C	-2.770581	0.575110	-0.504409
C	1.797794	1.239008	0.345735
C	0.485430	-0.713463	-0.527606
C	-3.467981	0.444755	0.842531
C	0.242857	-1.608137	0.514448
C	0.745456	-1.255899	-1.782445
C	-4.584932	-0.587856	0.810964
C	0.226527	-2.979241	0.306314
C	0.736277	-2.620160	-2.015043
C	2.083159	3.648656	-0.285872
C	0.467884	-3.476642	-0.962097
C	1.598282	4.455142	1.562384
H	-2.018655	2.567478	-0.216332
H	-1.296926	0.899293	-2.572362
H	-1.023006	2.639185	-2.362867
H	-2.390471	-0.401741	-0.823045
H	-3.499881	0.878290	-1.265179
H	2.640401	0.945529	-0.282565
H	1.907703	0.742162	1.306794
H	-3.872584	1.416813	1.140079
H	-2.737175	0.171955	1.605549
H	0.958462	-0.590020	-2.607086
H	-4.199961	-1.576914	0.557553
H	-5.080437	-0.667896	1.778266
H	-5.346038	-0.332764	0.071730
H	0.029338	-3.649388	1.130799
H	0.935496	-3.009641	-3.003268
H	2.361822	3.481603	-1.314077
H	1.405334	5.171591	2.345127

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	C15	1.727657
Cl2	C21	1.723358
O3	C9	1.417642
O3	C8	1.385925
O4	C8	1.397765
O4	C10	1.411625
N5	C12	1.434414
N5	N6	1.336123
N5	C20	1.342324
N6	C22	1.308730
N7	C20	1.307067
N7	C22	1.350981
C8	C13	1.529835
C8	C12	1.531904
C9	H23	1.094575
C9	C11	1.518879
C9	C10	1.539276
C10	H25	1.090389
C10	H24	1.096818
C11	C14	1.522369
C11	H27	1.096616
C11	H26	1.095559
C12	H28	1.091273
C12	H29	1.087460
C13	C15	1.394690
C13	C16	1.391572
C14	H30	1.094137
C14	C17	1.521467
C14	H31	1.091189
C15	C18	1.386908
C16	C19	1.383978
C16	H32	1.081110
C17	H34	1.089773
C17	H35	1.091248
C17	H33	1.091172
C18	H36	1.080628
C18	C21	1.383664
C19	H37	1.080728
C19	C21	1.383579
C20	H38	1.078316
C22	H39	1.078524

Total SCF energy

	Value	Units
Total Energy	-1817.01765573	Eh
Nuclear Repulsion	2189.06027840	Eh
Electronic Energy	-4006.07793413	Eh
One Electron Energy	-6843.24718788	Eh
Two Electron Energy	2837.16925375	Eh
Potential Energy	-3628.94584850	Eh
Kinetic Energy	1811.92819277	Eh
Virial Ratio	2.00280887
Dispersion correction	-0.022521454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.85841	20.26765	-0.59075
y	16.89358	-17.76826	-0.87468
z	-5.16697	4.00998	-1.15698
μ [Debye]			3.98071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01765573	Eh
Final Single Point Energy	-1817.04017719
Nuclear Repulsion	2189.0602784	Eh
Dispersion correction	-0.022521454	Eh

Report data

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