propiconazole_RR_CONF177_water

Title:	propiconazole_RR_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207166
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_CONF177_water
Cl	0.407481	-1.393983	2.297918
Cl	1.712833	-5.364156	-1.005145
O	-0.856322	0.607993	0.560129
O	-0.020479	1.046007	-1.482362
N	1.202225	2.594574	0.527202
N	0.663529	3.049242	1.662557
N	0.738295	4.679500	0.120179
C	0.276428	0.457307	-0.245839
C	-1.813884	1.424004	-0.108167
C	-1.423388	1.235199	-1.561363
C	-3.215371	0.970581	0.239746
C	1.493906	1.200296	0.325694
C	0.611813	-1.021432	-0.405155
C	-4.297881	1.812011	-0.433128
C	0.693849	-1.906056	0.669294
C	0.898640	-1.527328	-1.669041
C	-4.311921	3.271407	0.001036
C	1.027147	-3.240760	0.494104
C	1.235866	-2.854834	-1.873067
C	1.225034	3.571449	-0.381358
C	1.293455	-3.703142	-0.782429
C	0.407214	4.296491	1.368344
H	-1.671079	2.469827	0.193371
H	-1.915905	0.359787	-2.001769
H	-1.621074	2.102839	-2.188928
H	-3.347149	1.015704	1.324313
H	-3.329653	-0.076862	-0.052685
H	2.329992	1.112757	-0.368089
H	1.808196	0.774737	1.275755
H	-5.265455	1.362850	-0.200042
H	-4.199081	1.751800	-1.521113
H	0.860541	-0.872710	-2.527524
H	-5.168662	3.795231	-0.423787
H	-4.378448	3.359431	1.087075
H	-3.419311	3.811462	-0.318202
H	1.078843	-3.905775	1.344703
H	1.449570	-3.212899	-2.870063
H	1.622699	3.440904	-1.374668
H	-0.029824	4.966514	2.092003

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	1.731081
Cl2	C21	1.727555
O3	C9	1.424577
O3	C8	1.398361
O4	C10	1.417811
O4	C8	1.401325
N5	C12	1.438643
N5	N6	1.336393
N5	C20	1.334274
N6	C22	1.306862
N7	C22	1.346932
N7	C20	1.310050
C8	C12	1.536534
C8	C13	1.524642
C9	C10	1.516546
C9	C11	1.513539
C9	H23	1.097754
C10	H24	1.096757
C10	H25	1.088906
C11	C14	1.527282
C11	H27	1.093487
C11	H26	1.093475
C12	H28	1.089971
C12	H29	1.087426
C13	C15	1.394177
C13	C16	1.391261
C14	C17	1.522673
C14	H31	1.094120
C14	H30	1.091913
C15	C18	1.386800
C16	C19	1.384782
C16	H32	1.080264
C17	H34	1.091629
C17	H35	1.091020
C17	H33	1.090354
C18	C21	1.383566
C18	H36	1.080942
C19	C21	1.382908
C19	H37	1.080685
C20	H38	1.077889
C22	H39	1.078710

Solvation input


CPCM Dielectric	-0.02728717Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1817.03437732	Eh
Nuclear Repulsion	2166.79240182	Eh
Electronic Energy	-3983.82677915	Eh
One Electron Energy	-6799.15265100	Eh
Two Electron Energy	2815.32587185	Eh
Potential Energy	-3628.96608797	Eh
Kinetic Energy	1811.93171065	Eh
Virial Ratio	2.00281615
Dispersion correction	-0.021946890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.53580	26.17414	-0.36166
y	29.96318	-30.61333	-0.65016
z	-8.03581	6.38242	-1.65339
μ [Debye]			4.60845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03437732	Eh
Final Single Point Energy	-1817.05632421
CPCM Dielectric	-0.02728717	Eh
Nuclear Repulsion	2166.79240182	Eh
Dispersion correction	-0.021946890	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License