propiconazole_RR_CONF86_gas

Title:	propiconazole_RR_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434862
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_CONF86_gas
Cl	-0.371710	-1.220838	2.115106
Cl	1.008638	-5.358090	-0.938858
O	-0.782930	0.998205	0.227845
O	0.515236	1.236587	-1.567202
N	1.485690	2.614955	0.698463
N	2.207441	3.443875	-0.061690
N	0.834702	4.604928	1.279163
C	0.447549	0.632878	-0.316884
C	-1.677700	1.356490	-0.816701
C	-0.798871	1.289483	-2.072505
C	-2.876975	0.428393	-0.869633
C	1.579990	1.191291	0.550663
C	0.576448	-0.886903	-0.432264
C	-3.711413	0.387501	0.407006
C	0.223171	-1.771074	0.585890
C	1.100911	-1.438176	-1.597720
C	-4.321778	1.727477	0.795758
C	0.353214	-3.143835	0.435888
C	1.240760	-2.803767	-1.771754
C	0.666287	3.325387	1.489168
C	0.855672	-3.652126	-0.748646
C	1.786700	4.623140	0.321004
H	-2.001860	2.385478	-0.630619
H	-1.031478	0.400061	-2.672820
H	-0.890353	2.169383	-2.708605
H	-2.532732	-0.581958	-1.112940
H	-3.507455	0.748018	-1.707639
H	2.540800	0.964462	0.091663
H	1.556535	0.719712	1.532950
H	-3.100018	0.005140	1.226614
H	-4.511810	-0.342381	0.263556
H	1.407861	-0.777283	-2.396546
H	-4.978255	1.620114	1.659048
H	-3.563269	2.464456	1.062285
H	-4.917898	2.146158	-0.017463
H	0.065367	-3.806488	1.239518
H	1.645318	-3.200677	-2.691954
H	-0.016424	2.872448	2.190428
H	2.185647	5.532792	-0.099737

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	1.730649
Cl2	C21	1.723338
O3	C9	1.421287
O3	C8	1.394372
O4	C8	1.390087
O4	C10	1.408903
N5	C12	1.434419
N5	C20	1.342144
N5	N6	1.336363
N6	C22	1.309253
N7	C22	1.350815
N7	C20	1.307551
C8	C13	1.529595
C8	C12	1.531955
C9	H23	1.094771
C9	C10	1.534234
C9	C11	1.517375
C10	H25	1.089595
C10	H24	1.097978
C11	H26	1.094765
C11	H27	1.096321
C11	C14	1.525702
C12	H29	1.089874
C12	H28	1.088709
C13	C15	1.393987
C13	C16	1.391852
C14	H31	1.092676
C14	H30	1.091678
C14	C17	1.522895
C15	C18	1.387042
C16	H32	1.081259
C16	C19	1.383721
C17	H35	1.091779
C17	H34	1.090647
C17	H33	1.089843
C18	C21	1.383454
C18	H36	1.080642
C19	H37	1.080728
C19	C21	1.383747
C20	H38	1.078431
C22	H39	1.078725

Total SCF energy

	Value	Units
Total Energy	-1817.01790084	Eh
Nuclear Repulsion	2186.61415498	Eh
Electronic Energy	-4003.63205583	Eh
One Electron Energy	-6838.24745960	Eh
Two Electron Energy	2834.61540378	Eh
Potential Energy	-3628.94016155	Eh
Kinetic Energy	1811.92226071	Eh
Virial Ratio	2.00281228
Dispersion correction	-0.022574467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.34669	20.62141	-0.72528
y	22.17598	-23.21165	-1.03567
z	-5.82278	5.14985	-0.67293
μ [Debye]			3.64061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01790084	Eh
Final Single Point Energy	-1817.04047531
Nuclear Repulsion	2186.61415498	Eh
Dispersion correction	-0.022574467	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License