propiconazole_RR_CONF170_water

Title:	propiconazole_RR_CONF170_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207168
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_CONF170_water
Cl	0.137218	-0.944183	2.465904
Cl	0.537163	-5.304309	-0.565944
O	-0.590093	1.215061	0.618508
O	0.177587	1.271709	-1.460490
N	1.811293	2.681494	0.390277
N	2.205074	3.449400	-0.629304
N	1.455821	4.715146	1.067074
C	0.429650	0.733548	-0.198507
C	-1.765150	1.401408	-0.171256
C	-1.231915	1.297984	-1.611636
C	-2.838975	0.387057	0.195780
C	1.779882	1.246081	0.300913
C	0.450822	-0.795876	-0.249625
C	-4.237210	0.758834	-0.290126
C	0.318047	-1.606280	0.876403
C	0.641461	-1.433317	-1.472249
C	-4.403966	0.843904	-1.801296
C	0.341999	-2.990571	0.788830
C	0.669509	-2.812274	-1.590020
C	1.359156	3.446969	1.382928
C	0.512149	-3.580771	-0.450685
C	1.977279	4.651934	-0.171778
H	-2.131597	2.411241	0.037432
H	-1.586673	0.389925	-2.110910
H	-1.492382	2.155883	-2.230040
H	-2.866334	0.306938	1.285029
H	-2.562177	-0.602414	-0.183436
H	2.571487	0.922007	-0.371907
H	1.997743	0.830750	1.283686
H	-4.531999	1.710502	0.161987
H	-4.934366	0.013416	0.099447
H	0.769006	-0.842189	-2.368161
H	-4.091497	-0.079854	-2.291704
H	-5.448469	1.015294	-2.063797
H	-3.831826	1.663734	-2.238613
H	0.230595	-3.594069	1.678764
H	0.811359	-3.271746	-2.557894
H	0.993384	3.046403	2.314611
H	2.203679	5.527657	-0.759596

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	1.731354
Cl2	C21	1.727569
O3	C9	1.428010
O3	C8	1.392567
O4	C10	1.417826
O4	C8	1.394903
N5	C12	1.438535
N5	N6	1.335773
N5	C20	1.332567
N6	C22	1.306640
N7	C22	1.345611
N7	C20	1.310489
C8	C13	1.530424
C8	C12	1.528148
C9	C10	1.539393
C9	C11	1.522079
C9	H23	1.094348
C10	H24	1.095308
C10	H25	1.089154
C11	C14	1.526232
C11	H27	1.095205
C11	H26	1.092534
C12	H29	1.088947
C12	H28	1.088278
C13	C15	1.393672
C13	C16	1.391935
C14	C17	1.522721
C14	H30	1.094065
C14	H31	1.092448
C15	C18	1.387265
C16	C19	1.384261
C16	H32	1.080906
C17	H33	1.091543
C17	H35	1.091197
C17	H34	1.090536
C18	C21	1.383360
C18	H36	1.081020
C19	C21	1.383269
C19	H37	1.080748
C20	H38	1.078089
C22	H39	1.078739

Solvation input


CPCM Dielectric	-0.02779448Eh
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	-1817.03287393	Eh
Nuclear Repulsion	2178.44825421	Eh
Electronic Energy	-3995.48112815	Eh
One Electron Energy	-6822.03328051	Eh
Two Electron Energy	2826.55215237	Eh
Potential Energy	-3628.96801268	Eh
Kinetic Energy	1811.93513875	Eh
Virial Ratio	2.00281342
Dispersion correction	-0.022394168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.21935	22.10174	-1.11762
y	19.35089	-20.77641	-1.42552
z	-12.29346	11.78540	-0.50806
μ [Debye]			4.78188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03287393	Eh
Final Single Point Energy	-1817.0552681
CPCM Dielectric	-0.02779448	Eh
Nuclear Repulsion	2178.44825421	Eh
Dispersion correction	-0.022394168	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License