propiconazole_RR_CONF80_gas

Title:	propiconazole_RR_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434865
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_CONF80_gas
Cl	0.363729	-1.136144	2.396686
Cl	0.980459	-5.366861	-0.777002
O	-0.676995	0.988700	0.642507
O	0.048515	1.145869	-1.476773
N	1.571168	2.657894	0.421556
N	1.927623	3.480899	-0.569922
N	1.032855	4.641719	1.128998
C	0.355730	0.620260	-0.219864
C	-1.787318	1.432508	-0.122041
C	-1.099510	1.962850	-1.374086
C	-2.781719	0.307780	-0.382350
C	1.671785	1.231484	0.290536
C	0.501922	-0.894374	-0.328080
C	-4.108971	0.788144	-0.966919
C	0.515297	-1.738487	0.780856
C	0.659933	-1.484474	-1.578640
C	-4.954926	1.607689	-0.000381
C	0.659567	-3.111820	0.649457
C	0.808936	-2.851200	-1.734806
C	1.031058	3.367704	1.424394
C	0.803106	-3.660104	-0.612091
C	1.590592	4.657131	-0.101326
H	-2.258899	2.236685	0.447212
H	-1.695982	1.844496	-2.280557
H	-0.821343	3.017219	-1.278071
H	-2.967422	-0.213815	0.560752
H	-2.330999	-0.427833	-1.055713
H	2.474199	1.011104	-0.411615
H	1.938078	0.802674	1.256195
H	-4.680242	-0.087697	-1.281680
H	-3.933650	1.363469	-1.881550
H	0.661049	-0.857774	-2.458645
H	-5.916503	1.865402	-0.443886
H	-5.155067	1.049689	0.915598
H	-4.475809	2.544445	0.286557
H	0.658436	-3.742876	1.526635
H	0.926248	-3.279632	-2.719998
H	0.663359	2.916813	2.332720
H	1.761351	5.562062	-0.663200

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	1.731097
Cl2	C21	1.723853
O3	C8	1.394974
O3	C9	1.419266
O4	C10	1.412786
O4	C8	1.396591
N5	C12	1.435944
N5	C20	1.342100
N5	N6	1.336947
N6	C22	1.310227
N7	C20	1.307814
N7	C22	1.350928
C8	C13	1.525516
C8	C12	1.538214
C9	H23	1.092309
C9	C10	1.523798
C9	C11	1.523682
C10	H25	1.094664
C10	H24	1.091548
C11	H27	1.094391
C11	C14	1.527766
C11	H26	1.093613
C12	H29	1.089627
C12	H28	1.088784
C13	C15	1.393716
C13	C16	1.391792
C14	H30	1.092027
C14	H31	1.094663
C14	C17	1.523644
C15	C18	1.387128
C16	C19	1.383665
C16	H32	1.080353
C17	H33	1.089836
C17	H35	1.090595
C17	H34	1.091072
C18	C21	1.383012
C18	H36	1.080590
C19	H37	1.080703
C19	C21	1.383781
C20	H38	1.078685
C22	H39	1.078778

Total SCF energy

	Value	Units
Total Energy	-1817.01713234	Eh
Nuclear Repulsion	2173.38205107	Eh
Electronic Energy	-3990.39918342	Eh
One Electron Energy	-6811.83363493	Eh
Two Electron Energy	2821.43445151	Eh
Potential Energy	-3628.93132053	Eh
Kinetic Energy	1811.91418819	Eh
Virial Ratio	2.00281633
Dispersion correction	-0.022368172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.46597	24.62897	-0.83699
y	23.56880	-24.27136	-0.70256
z	-8.85911	8.43601	-0.42309
μ [Debye]			2.97852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01713234	Eh
Final Single Point Energy	-1817.03950051
Nuclear Repulsion	2173.38205107	Eh
Dispersion correction	-0.022368172	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License