propiconazole_RS_CONF296_water

Title:	propiconazole_RS_CONF296_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206919
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_RS_CONF296_water
Cl	1.075401	-0.486136	-2.343108
Cl	5.733986	-0.329326	0.232950
O	-0.953430	-0.676632	-0.209365
O	-0.713011	0.439493	1.694522
N	-2.066158	1.876397	-0.436223
N	-2.803018	2.419997	0.535381
N	-4.110260	1.745586	-1.160971
C	-0.272269	0.386532	0.368741
C	-1.077804	-1.686288	0.785496
C	-1.003055	-0.889947	2.099313
C	-2.353118	-2.481434	0.583159
C	-0.644400	1.696673	-0.324536
C	1.243786	0.187805	0.305643
C	-3.631875	-1.658533	0.485171
C	1.913536	-0.199977	-0.854510
C	2.018760	0.425491	1.436587
C	-4.867951	-2.544012	0.438565
C	3.290474	-0.360605	-0.886456
C	3.394771	0.270208	1.435171
C	-2.858431	1.466497	-1.426404
C	4.018861	-0.126924	0.266592
C	-4.013501	2.319033	0.053261
H	-0.223025	-2.369483	0.720575
H	-1.942268	-0.883867	2.654178
H	-0.222271	-1.281637	2.756044
H	-2.422366	-3.182782	1.420922
H	-2.248833	-3.099673	-0.313086
H	-0.220349	1.731325	-1.326223
H	-0.223937	2.533661	0.230394
H	-3.601244	-1.036522	-0.409978
H	-3.713410	-0.968183	1.329872
H	1.541509	0.744419	2.352231
H	-4.837830	-3.222696	-0.416048
H	-4.956911	-3.154868	1.338921
H	-5.778627	-1.950177	0.352602
H	3.782889	-0.663724	-1.799812
H	3.963373	0.459776	2.334418
H	-2.483524	0.994515	-2.320642
H	-4.868273	2.687458	0.598520

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	1.732132
Cl2	C21	1.727354
O3	C9	1.422892
O3	C8	1.388706
O4	C10	1.419645
O4	C8	1.398125
N5	C12	1.437418
N5	N6	1.335095
N5	C20	1.332731
N6	C22	1.306867
N7	C22	1.346315
N7	C20	1.309741
C8	C13	1.530326
C8	C12	1.528262
C9	C10	1.538136
C9	C11	1.516451
C9	H23	1.096183
C10	H25	1.092859
C10	H24	1.090886
C11	C14	1.523807
C11	H26	1.094774
C11	H27	1.093778
C12	H29	1.088708
C12	H28	1.088300
C13	C15	1.394595
C13	C16	1.391443
C14	C17	1.521226
C14	H31	1.093961
C14	H30	1.090471
C15	C18	1.386643
C16	C19	1.384746
C16	H32	1.080688
C17	H33	1.091734
C17	H34	1.091650
C17	H35	1.090578
C18	C21	1.383718
C18	H36	1.081005
C19	C21	1.383033
C19	H37	1.080689
C20	H38	1.078417
C22	H39	1.078740

Solvation input


CPCM Dielectric	-0.02789687Eh
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	-1817.03458973	Eh
Nuclear Repulsion	2181.49678117	Eh
Electronic Energy	-3998.53137090	Eh
One Electron Energy	-6828.36764556	Eh
Two Electron Energy	2829.83627465	Eh
Potential Energy	-3628.97433617	Eh
Kinetic Energy	1811.93974644	Eh
Virial Ratio	2.00281182
Dispersion correction	-0.022803954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.99261	37.28790	1.29529
y	-10.78570	9.72987	-1.05583
z	11.72886	-11.02722	0.70164
μ [Debye]			4.60679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03458973	Eh
Final Single Point Energy	-1817.05739369
CPCM Dielectric	-0.02789687	Eh
Nuclear Repulsion	2181.49678117	Eh
Dispersion correction	-0.022803954	Eh

Report data

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