propiconazole_RR_CONF50_gas

Title:	propiconazole_RR_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207368
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_CONF50_gas
Cl	-0.010297	-1.036569	2.179506
Cl	0.295737	-5.173635	-1.160377
O	-0.586703	1.284103	0.398281
O	0.454225	1.450776	-1.563151
N	1.862637	2.659763	0.566308
N	1.548883	3.208099	1.743770
N	2.009417	4.802812	0.235961
C	0.501769	0.813904	-0.318904
C	-1.626610	1.613095	-0.505518
C	-0.886850	1.794739	-1.843143
C	-2.716625	0.554675	-0.564553
C	1.804292	1.239870	0.367991
C	0.465009	-0.705833	-0.493229
C	-3.426697	0.325728	0.762793
C	0.223665	-1.588858	0.558950
C	0.688959	-1.261010	-1.749287
C	-4.493923	-0.754316	0.664433
C	0.168552	-2.960188	0.359194
C	0.642694	-2.626123	-1.973241
C	2.127331	3.628027	-0.325014
C	0.371767	-3.470086	-0.910923
C	1.651337	4.490042	1.500471
H	-2.056150	2.557417	-0.158291
H	-1.300615	1.145784	-2.622985
H	-0.913131	2.824179	-2.203826
H	-2.296014	-0.388477	-0.929683
H	-3.445997	0.871928	-1.318943
H	2.645533	0.917159	-0.247566
H	1.900206	0.766349	1.342022
H	-3.880631	1.262643	1.099919
H	-2.695498	0.050636	1.524495
H	0.900500	-0.605133	-2.581983
H	-4.988355	-0.911930	1.622806
H	-5.263880	-0.493457	-0.063739
H	-4.061847	-1.708362	0.357750
H	-0.029585	-3.620955	1.191070
H	0.813304	-3.025714	-2.962801
H	2.405797	3.430675	-1.347878
H	1.468554	5.229916	2.263832

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	1.727994
Cl2	C21	1.723394
O3	C9	1.416508
O3	C8	1.385717
O4	C10	1.412511
O4	C8	1.398577
N5	C12	1.434862
N5	C20	1.342406
N5	N6	1.336238
N6	C22	1.308843
N7	C22	1.350937
N7	C20	1.307179
C8	C12	1.532918
C8	C13	1.530144
C9	C10	1.539312
C9	C11	1.520484
C9	H23	1.093991
C10	H24	1.095672
C10	H25	1.091114
C11	C14	1.522651
C11	H27	1.096238
C11	H26	1.095340
C12	H28	1.091210
C12	H29	1.087271
C13	C15	1.394654
C13	C16	1.391423
C14	C17	1.521559
C14	H30	1.094312
C14	H31	1.091108
C15	C18	1.386898
C16	C19	1.384135
C16	H32	1.080882
C17	H34	1.091382
C17	H35	1.091306
C17	H33	1.089855
C18	C21	1.383651
C18	H36	1.080689
C19	C21	1.383544
C19	H37	1.080745
C20	H38	1.078305
C22	H39	1.078677

Total SCF energy

	Value	Units
Total Energy	-1817.01735583	Eh
Nuclear Repulsion	2193.09638820	Eh
Electronic Energy	-4010.11374403	Eh
One Electron Energy	-6851.31081501	Eh
Two Electron Energy	2841.19707098	Eh
Potential Energy	-3628.94084301	Eh
Kinetic Energy	1811.92348718	Eh
Virial Ratio	2.00281130
Dispersion correction	-0.022773942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.21160	19.59915	-0.61245
y	16.43576	-17.29930	-0.86354
z	-5.87743	4.75490	-1.12253
μ [Debye]			3.92202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01735583	Eh
Final Single Point Energy	-1817.04012977
Nuclear Repulsion	2193.0963882	Eh
Dispersion correction	-0.022773942	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License