propiconazole_RS_CONF96_gas

Title:	propiconazole_RS_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206993
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_RS_CONF96_gas
Cl	1.236158	0.085523	-2.410060
Cl	5.808204	-0.357255	0.286031
O	-0.838282	-0.639861	-0.474841
O	-0.684465	-0.020580	1.666385
N	-1.995953	1.879219	-0.129879
N	-2.793546	2.220095	0.886318
N	-3.995324	1.893803	-0.980863
C	-0.207640	0.257213	0.390588
C	-1.497913	-1.654852	0.273344
C	-0.989107	-1.398231	1.690797
C	-3.006359	-1.539112	0.130162
C	-0.582598	1.702705	0.034015
C	1.311488	0.097010	0.325012
C	-3.745329	-2.756048	0.673752
C	2.021334	0.000906	-0.870847
C	2.048413	0.078134	1.505096
C	-5.254536	-2.619111	0.535945
C	3.401122	-0.137764	-0.889034
C	3.425406	-0.060393	1.513541
C	-2.730790	1.680133	-1.234352
C	4.094445	-0.174323	0.307708
C	-3.980418	2.217813	0.330345
H	-1.161813	-2.628332	-0.099478
H	-1.737489	-1.571852	2.463960
H	-0.101034	-1.999715	1.920533
H	-3.252124	-1.411168	-0.927224
H	-3.353572	-0.635137	0.640381
H	-0.087799	1.992801	-0.892059
H	-0.237058	2.371970	0.820722
H	-3.494217	-2.913797	1.727619
H	-3.408444	-3.654558	0.147472
H	1.528064	0.173282	2.448186
H	-5.622951	-1.751344	1.084373
H	-5.545412	-2.491387	-0.507466
H	-5.772144	-3.498298	0.919106
H	3.925710	-0.215336	-1.830668
H	3.969423	-0.077610	2.447223
H	-2.301577	1.386386	-2.179604
H	-4.869014	2.470180	0.887594

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	1.729982
Cl2	C21	1.723631
O3	C9	1.423060
O3	C8	1.396932
O4	C10	1.411143
O4	C8	1.390032
N5	C12	1.433733
N5	C20	1.341447
N5	N6	1.336042
N6	C22	1.310640
N7	C22	1.350730
N7	C20	1.307271
C8	C12	1.535313
C8	C13	1.528959
C9	C10	1.527714
C9	C11	1.519640
C9	H23	1.095273
C10	H25	1.096921
C10	H24	1.089955
C11	C14	1.523975
C11	H27	1.094555
C11	H26	1.093085
C12	H28	1.089309
C12	H29	1.089138
C13	C15	1.393986
C13	C16	1.391407
C14	C17	1.521660
C14	H30	1.094796
C14	H31	1.094432
C15	C18	1.386858
C16	C19	1.383969
C16	H32	1.081312
C17	H34	1.090701
C17	H33	1.090652
C17	H35	1.089817
C18	C21	1.383555
C18	H36	1.080687
C19	C21	1.383700
C19	H37	1.080747
C20	H38	1.078894
C22	H39	1.078804

Total SCF energy

	Value	Units
Total Energy	-1817.01842781	Eh
Nuclear Repulsion	2166.60387750	Eh
Electronic Energy	-3983.62230531	Eh
One Electron Energy	-6798.36646781	Eh
Two Electron Energy	2814.74416250	Eh
Potential Energy	-3628.93765236	Eh
Kinetic Energy	1811.91922455	Eh
Virial Ratio	2.00281426
Dispersion correction	-0.022352508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.18361	39.83013	0.64652
y	-13.07348	12.20128	-0.87220
z	11.12805	-10.64963	0.47842
μ [Debye]			3.01566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01842781	Eh
Final Single Point Energy	-1817.04078032
Nuclear Repulsion	2166.6038775	Eh
Dispersion correction	-0.022352508	Eh

Report data

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