propiconazole_RR_CONF178_gas

Title:	propiconazole_RR_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207406
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF178_gas
Cl	0.117639	-1.066077	2.244286
Cl	0.452757	-5.260567	-1.023081
O	-0.605897	1.169762	0.483594
O	0.298244	1.356597	-1.558275
N	1.802565	2.650347	0.453905
N	1.513452	3.197947	1.638021
N	1.838718	4.794024	0.096543
C	0.454847	0.745170	-0.310841
C	-1.559904	1.869892	-0.297691
C	-1.076336	1.628905	-1.724828
C	-2.973065	1.390991	-0.006583
C	1.790743	1.226683	0.268761
C	0.457010	-0.776476	-0.451784
C	-3.170529	-0.120625	-0.024615
C	0.301923	-1.645428	0.627193
C	0.641597	-1.348051	-1.706763
C	-4.630178	-0.505070	0.170838
C	0.298305	-3.021988	0.457341
C	0.643502	-2.718321	-1.901640
C	1.986882	3.618991	-0.457011
C	0.464330	-3.549906	-0.810616
C	1.548689	4.480603	1.378105
H	-1.487589	2.938014	-0.058478
H	-1.592881	0.787980	-2.203367
H	-1.183148	2.506616	-2.362094
H	-3.638802	1.866841	-0.736148
H	-3.281957	1.777795	0.968127
H	2.597690	0.936698	-0.406286
H	1.978122	0.765187	1.235656
H	-2.566515	-0.572169	0.763519
H	-2.810209	-0.549598	-0.963955
H	0.783193	-0.702928	-2.562457
H	-4.754852	-1.587666	0.182091
H	-5.018604	-0.121145	1.115558
H	-5.260459	-0.109321	-0.627342
H	0.168555	-3.672195	1.310687
H	0.782626	-3.130785	-2.890799
H	2.230554	3.421205	-1.488739
H	1.365559	5.220123	2.141737

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	1.727599
Cl2	C21	1.723843
O3	C9	1.417998
O3	C8	1.391612
O4	C10	1.411156
O4	C8	1.398020
N5	C12	1.435701
N5	C20	1.342390
N5	N6	1.336257
N6	C22	1.309200
N7	C22	1.350833
N7	C20	1.307317
C8	C12	1.533757
C8	C13	1.528161
C9	C10	1.525986
C9	C11	1.520235
C9	H23	1.096967
C10	H24	1.096801
C10	H25	1.089905
C11	C14	1.524566
C11	H26	1.096314
C11	H27	1.093202
C12	H28	1.091303
C12	H29	1.087647
C13	C15	1.394030
C13	C16	1.391310
C14	C17	1.522030
C14	H31	1.093713
C14	H30	1.090816
C15	C18	1.387004
C16	C19	1.384059
C16	H32	1.080946
C17	H35	1.091312
C17	H34	1.091224
C17	H33	1.089809
C18	C21	1.383465
C18	H36	1.080650
C19	C21	1.383463
C19	H37	1.080702
C20	H38	1.078405
C22	H39	1.078685

Total SCF energy

	Value	Units
Total Energy	-1817.01705702	Eh
Nuclear Repulsion	2192.58460864	Eh
Electronic Energy	-4009.60166566	Eh
One Electron Energy	-6850.35683250	Eh
Two Electron Energy	2840.75516684	Eh
Potential Energy	-3628.93791029	Eh
Kinetic Energy	1811.92085326	Eh
Virial Ratio	2.00281260
Dispersion correction	-0.022992040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.38990	20.79017	-0.59973
y	18.13297	-18.85177	-0.71880
z	-7.52995	6.44540	-1.08455
μ [Debye]			3.64160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01705702	Eh
Final Single Point Energy	-1817.04004906
Nuclear Repulsion	2192.58460864	Eh
Dispersion correction	-0.022992040	Eh

Report data

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