propiconazole_RR_CONF114_water

Title:	propiconazole_RR_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207205
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_CONF114_water
Cl	-0.122631	-1.072095	2.267091
Cl	0.561653	-5.249155	-0.963483
O	-0.748452	1.189700	0.441824
O	0.341912	1.358452	-1.512806
N	1.707603	2.652886	0.585373
N	1.219933	3.304393	1.644198
N	1.917448	4.756498	0.081444
C	0.382377	0.753990	-0.245936
C	-1.726956	1.597437	-0.510875
C	-0.849602	2.122890	-1.637165
C	-2.650143	0.466733	-0.942404
C	1.655316	1.220399	0.474113
C	0.422078	-0.765843	-0.399064
C	-3.437286	-0.183202	0.190294
C	0.201152	-1.640355	0.663408
C	0.715058	-1.331836	-1.636558
C	-4.452893	0.745446	0.841271
C	0.237868	-3.017230	0.499321
C	0.764490	-2.701799	-1.828183
C	2.106491	3.529570	-0.337539
C	0.517095	-3.535382	-0.752289
C	1.373848	4.554489	1.296714
H	-2.301500	2.402529	-0.049451
H	-1.279124	1.962230	-2.626655
H	-0.629854	3.188376	-1.522065
H	-2.077763	-0.296707	-1.477494
H	-3.348815	0.885569	-1.673687
H	2.523344	0.882401	-0.090944
H	1.729560	0.796474	1.472365
H	-2.750823	-0.570395	0.946562
H	-3.959518	-1.053476	-0.213615
H	0.903798	-0.690223	-2.484629
H	-3.982346	1.606281	1.318968
H	-5.165455	1.126489	0.106947
H	-5.023271	0.224836	1.611377
H	0.052624	-3.670993	1.340098
H	0.990390	-3.105601	-2.804952
H	2.544739	3.235971	-1.277648
H	1.086563	5.360579	1.953204

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	1.731922
Cl2	C21	1.727312
O3	C9	1.425256
O3	C8	1.393424
O4	C10	1.421104
O4	C8	1.404269
N5	C12	1.437752
N5	N6	1.335438
N5	C20	1.333961
N6	C22	1.306589
N7	C22	1.346547
N7	C20	1.310205
C8	C12	1.535051
C8	C13	1.528043
C9	C11	1.522164
C9	C10	1.521309
C9	H23	1.091415
C10	H25	1.093982
C10	H24	1.090592
C11	C14	1.524800
C11	H27	1.094688
C11	H26	1.093975
C12	H28	1.089497
C12	H29	1.087075
C13	C15	1.393710
C13	C16	1.391969
C14	C17	1.522372
C14	H31	1.092358
C14	H30	1.092287
C15	C18	1.387104
C16	C19	1.384183
C16	H32	1.080053
C17	H34	1.091865
C17	H33	1.091167
C17	H35	1.090610
C18	C21	1.383104
C18	H36	1.081031
C19	C21	1.383334
C19	H37	1.080817
C20	H38	1.077992
C22	H39	1.078561

Solvation input


CPCM Dielectric	-0.02833999Eh
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	-1817.03393199	Eh
Nuclear Repulsion	2198.82006997	Eh
Electronic Energy	-4015.85400196	Eh
One Electron Energy	-6863.12923359	Eh
Two Electron Energy	2847.27523163	Eh
Potential Energy	-3628.96686258	Eh
Kinetic Energy	1811.93293059	Eh
Virial Ratio	2.00281523
Dispersion correction	-0.023270703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.94307	19.47784	-0.46523
y	20.07041	-20.96805	-0.89764
z	-7.04139	5.37957	-1.66182
μ [Debye]			4.94432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03393199	Eh
Final Single Point Energy	-1817.05720269
CPCM Dielectric	-0.02833999	Eh
Nuclear Repulsion	2198.82006997	Eh
Dispersion correction	-0.023270703	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License