propiconazole_RR_CONF123_water

Title:	propiconazole_RR_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207196
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_CONF123_water
Cl	-0.005470	-1.079234	2.397734
Cl	0.753647	-5.293295	-0.767695
O	-0.654158	1.140067	0.601134
O	0.230281	1.296188	-1.427649
N	1.734612	2.688651	0.494829
N	2.264115	3.441884	-0.473412
N	1.287218	4.732489	1.081650
C	0.424761	0.717803	-0.172803
C	-1.784639	1.317300	-0.250577
C	-1.168663	1.305916	-1.659416
C	-2.827682	0.233246	-0.034932
C	1.726531	1.252040	0.423792
C	0.500328	-0.806957	-0.278844
C	-4.094343	0.449244	-0.860797
C	0.312560	-1.667416	0.801245
C	0.804418	-1.386399	-1.507521
C	-4.915383	1.658298	-0.433342
C	0.386037	-3.045462	0.659575
C	0.888270	-2.757522	-1.677671
C	1.149183	3.469506	1.402872
C	0.668205	-3.577691	-0.585689
C	1.975192	4.651292	-0.073109
H	-2.203670	2.298413	-0.014171
H	-1.476819	0.421270	-2.228687
H	-1.415488	2.191447	-2.243594
H	-3.090683	0.195125	1.025691
H	-2.392534	-0.738365	-0.286825
H	2.572180	0.934064	-0.182587
H	1.873201	0.847408	1.424251
H	-4.711470	-0.447604	-0.775372
H	-3.842277	0.532218	-1.922776
H	0.978786	-0.753405	-2.366113
H	-4.389048	2.600048	-0.594876
H	-5.847755	1.713149	-0.996153
H	-5.174143	1.603173	0.625814
H	0.226234	-3.689933	1.512634
H	1.120255	-3.171619	-2.648632
H	0.658713	3.085237	2.282405
H	2.279582	5.517881	-0.638648

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	1.730861
Cl2	C21	1.727346
O3	C9	1.426468
O3	C8	1.393324
O4	C10	1.418046
O4	C8	1.395346
N5	C12	1.438389
N5	N6	1.336123
N5	C20	1.333043
N6	C22	1.306287
N7	C22	1.346614
N7	C20	1.310482
C8	C13	1.530310
C8	C12	1.528378
C9	C10	1.537655
C9	C11	1.519742
C9	H23	1.092729
C10	H24	1.096188
C10	H25	1.089198
C11	C14	1.527461
C11	H27	1.093998
C11	H26	1.093409
C12	H29	1.089109
C12	H28	1.088084
C13	C15	1.393642
C13	C16	1.392074
C14	C17	1.522707
C14	H31	1.094633
C14	H30	1.092007
C15	C18	1.387256
C16	C19	1.384182
C16	H32	1.080863
C17	H35	1.091699
C17	H33	1.090878
C17	H34	1.090451
C18	C21	1.383318
C18	H36	1.081013
C19	C21	1.383304
C19	H37	1.080768
C20	H38	1.077869
C22	H39	1.078640

Solvation input


CPCM Dielectric	-0.02771089Eh
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	-1817.03337482	Eh
Nuclear Repulsion	2173.21450117	Eh
Electronic Energy	-3990.24787598	Eh
One Electron Energy	-6811.55632095	Eh
Two Electron Energy	2821.30844496	Eh
Potential Energy	-3628.96732034	Eh
Kinetic Energy	1811.93394552	Eh
Virial Ratio	2.00281436
Dispersion correction	-0.022179087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.17287	23.07629	-1.09658
y	20.96629	-22.38459	-1.41830
z	-9.76081	9.15156	-0.60925
μ [Debye]			4.81282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03337482	Eh
Final Single Point Energy	-1817.05555391
CPCM Dielectric	-0.02771089	Eh
Nuclear Repulsion	2173.21450117	Eh
Dispersion correction	-0.022179087	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License