propiconazole_RR_CONF106_water

Title:	propiconazole_RR_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207212
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_CONF106_water
Cl	-0.570788	-0.269806	2.481564
Cl	1.779029	-4.083998	-0.402731
O	-1.837701	1.508157	0.447096
O	-0.713293	1.994083	-1.422374
N	1.739373	2.187783	0.437626
N	2.324335	2.445277	-0.735082
N	3.710900	1.286683	0.597790
C	-0.559925	1.490205	-0.127984
C	-2.826174	1.595848	-0.583041
C	-1.996604	1.581543	-1.863143
C	-3.871166	0.499021	-0.476272
C	0.343325	2.445482	0.668498
C	0.018530	0.074222	-0.166058
C	-3.346787	-0.929127	-0.389691
C	0.044310	-0.771086	0.940591
C	0.593621	-0.404017	-1.339242
C	-4.480006	-1.944328	-0.372985
C	0.579099	-2.048292	0.880411
C	1.135157	-1.674840	-1.431558
C	2.569677	1.483850	1.208399
C	1.116505	-2.490647	-0.315352
C	3.499370	1.891785	-0.585829
H	-3.327068	2.563638	-0.480278
H	-1.957881	0.591388	-2.329921
H	-2.355554	2.293843	-2.604068
H	-4.526357	0.602170	-1.348189
H	-4.503630	0.700135	0.392822
H	0.159267	2.332040	1.734417
H	0.108405	3.475252	0.401634
H	-2.747048	-1.043986	0.514913
H	-2.681597	-1.150383	-1.228575
H	0.619905	0.225574	-2.216640
H	-4.097817	-2.962392	-0.290491
H	-5.151698	-1.776603	0.471047
H	-5.078023	-1.890225	-1.284497
H	0.578265	-2.682610	1.755687
H	1.564655	-2.014889	-2.363253
H	2.312039	1.158409	2.204069
H	4.242918	1.931877	-1.366024

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	1.733270
Cl2	C21	1.727814
O3	C9	1.430367
O3	C8	1.401339
O4	C10	1.418222
O4	C8	1.397448
N5	C12	1.438284
N5	N6	1.335563
N5	C20	1.333798
N6	C22	1.307416
N7	C22	1.346049
N7	C20	1.309240
C8	C12	1.537140
C8	C13	1.530055
C9	C10	1.525468
C9	C11	1.518696
C9	H23	1.094565
C10	H24	1.095348
C10	H25	1.088663
C11	C14	1.523836
C11	H26	1.095516
C11	H27	1.093518
C12	H29	1.089417
C12	H28	1.087626
C13	C15	1.392797
C13	C16	1.391331
C14	C17	1.521544
C14	H31	1.093233
C14	H30	1.091416
C15	C18	1.385957
C16	C19	1.384476
C16	H32	1.080233
C17	H34	1.091646
C17	H35	1.091515
C17	H33	1.090563
C18	C21	1.383594
C18	H36	1.080957
C19	C21	1.382680
C19	H37	1.080813
C20	H38	1.078725
C22	H39	1.078506

Solvation input


CPCM Dielectric	-0.02882061Eh
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	-1817.03278497	Eh
Nuclear Repulsion	2249.31418499	Eh
Electronic Energy	-4066.34696995	Eh
One Electron Energy	-6964.38032484	Eh
Two Electron Energy	2898.03335489	Eh
Potential Energy	-3628.96740000	Eh
Kinetic Energy	1811.93461504	Eh
Virial Ratio	2.00281366
Dispersion correction	-0.024817939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.70561	24.55551	-2.15010
y	8.26922	-8.01159	0.25763
z	-10.60481	10.17659	-0.42822
μ [Debye]			5.61080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03278497	Eh
Final Single Point Energy	-1817.0576029
CPCM Dielectric	-0.02882061	Eh
Nuclear Repulsion	2249.31418499	Eh
Dispersion correction	-0.024817939	Eh

Report data

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