propiconazole_RR_CONF220_gas

Title:	propiconazole_RR_CONF220_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207389
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF220_gas
Cl	-0.180954	-1.025491	2.278125
Cl	0.651048	-5.270604	-0.831060
O	-0.731913	1.155266	0.410506
O	0.382088	1.329655	-1.531649
N	1.661274	2.690243	0.562636
N	1.173919	3.293098	1.651289
N	1.731107	4.812951	0.098495
C	0.415429	0.743340	-0.261428
C	-1.518158	1.988375	-0.423815
C	-0.955491	1.690191	-1.806904
C	-2.996811	1.697073	-0.232569
C	1.679199	1.259846	0.443453
C	0.457638	-0.778706	-0.367940
C	-3.396791	0.227506	-0.313300
C	0.203618	-1.630122	0.706349
C	0.793619	-1.368606	-1.582449
C	-4.899490	0.044899	-0.150409
C	0.260503	-3.009296	0.568910
C	0.856822	-2.741752	-1.743720
C	1.981889	3.613779	-0.357428
C	0.584077	-3.556635	-0.659648
C	1.237347	4.561286	1.330605
H	-1.326202	3.038567	-0.166954
H	-1.489784	0.874764	-2.309108
H	-0.954005	2.560678	-2.462922
H	-3.548069	2.279359	-0.979336
H	-3.306158	2.095622	0.737147
H	2.559198	0.953634	-0.124206
H	1.758326	0.839190	1.443443
H	-2.872725	-0.333886	0.461811
H	-3.084872	-0.207775	-1.266539
H	1.007211	-0.735528	-2.431918
H	-5.244022	0.434131	0.808998
H	-5.454162	0.565411	-0.932804
H	-5.177964	-1.007685	-0.195007
H	0.054377	-3.646334	1.417103
H	1.115786	-3.169553	-2.701758
H	2.392938	3.367003	-1.323486
H	0.923387	5.336013	2.012390

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	1.727413
Cl2	C21	1.723820
O3	C9	1.417160
O3	C8	1.391967
O4	C10	1.412398
O4	C8	1.399406
N5	C12	1.435466
N5	C20	1.342472
N5	N6	1.336456
N6	C22	1.309642
N7	C22	1.351010
N7	C20	1.307200
C8	C12	1.536473
C8	C13	1.526352
C9	C10	1.522643
C9	C11	1.519160
C9	H23	1.098056
C10	H24	1.096631
C10	H25	1.090004
C11	C14	1.525165
C11	H26	1.095720
C11	H27	1.093108
C12	H28	1.091055
C12	H29	1.087747
C13	C15	1.394106
C13	C16	1.391365
C14	C17	1.522492
C14	H31	1.093356
C14	H30	1.091148
C15	C18	1.387172
C16	C19	1.384028
C16	H32	1.080744
C17	H34	1.091208
C17	H33	1.091176
C17	H35	1.089711
C18	C21	1.383342
C18	H36	1.080619
C19	C21	1.383342
C19	H37	1.080700
C20	H38	1.078484
C22	H39	1.078705

Total SCF energy

	Value	Units
Total Energy	-1817.01741501	Eh
Nuclear Repulsion	2184.35437659	Eh
Electronic Energy	-4001.37179160	Eh
One Electron Energy	-6833.93793646	Eh
Two Electron Energy	2832.56614486	Eh
Potential Energy	-3628.93497464	Eh
Kinetic Energy	1811.91755963	Eh
Virial Ratio	2.00281462
Dispersion correction	-0.022573920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.41362	20.99065	-0.42297
y	20.42570	-21.05662	-0.63093
z	-9.44135	8.39376	-1.04759
μ [Debye]			3.28906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01741501	Eh
Nuclear Repulsion	2184.35437659	Eh
Dispersion correction	-0.022573920	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License