propiconazole_RR_CONF21_water

Title:	propiconazole_RR_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207150
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_CONF21_water
Cl	-0.704761	-0.457111	2.471298
Cl	1.794694	-4.103157	-0.499538
O	-1.814707	1.482182	0.517413
O	-0.613296	2.042732	-1.282247
N	1.770488	2.205633	0.467443
N	2.582236	1.357273	1.106110
N	3.586530	2.174112	-0.726466
C	-0.519035	1.462619	-0.013528
C	-2.761103	1.647709	-0.543274
C	-1.884227	1.673279	-1.791290
C	-3.835951	0.575197	-0.532383
C	0.388218	2.351240	0.847139
C	0.033649	0.041601	-0.112399
C	-3.351972	-0.870123	-0.518014
C	-0.002964	-0.865859	0.942885
C	0.663695	-0.371033	-1.281865
C	-4.508180	-1.850249	-0.650224
C	0.530463	-2.140224	0.834140
C	1.208165	-1.636396	-1.420402
C	2.377826	2.669847	-0.627139
C	1.130388	-2.514328	-0.355164
C	3.652646	1.377048	0.357700
H	-3.241270	2.622471	-0.411627
H	-1.842098	0.702415	-2.296407
H	-2.202205	2.421309	-2.515200
H	-4.460649	0.748988	-1.415169
H	-4.489755	0.740894	0.328355
H	0.301820	2.089982	1.898425
H	0.087112	3.392695	0.734126
H	-2.816379	-1.066687	0.412276
H	-2.638612	-1.050384	-1.326635
H	0.735871	0.308582	-2.119235
H	-5.039442	-1.714135	-1.594034
H	-4.158710	-2.882707	-0.615826
H	-5.233361	-1.722470	0.155759
H	0.482033	-2.825719	1.668746
H	1.684677	-1.924493	-2.346693
H	1.918733	3.373119	-1.303020
H	4.525472	0.794765	0.607895

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	1.730792
Cl2	C21	1.728156
O3	C9	1.431126
O3	C8	1.400374
O4	C10	1.418057
O4	C8	1.398236
N5	C12	1.440847
N5	N6	1.336617
N5	C20	1.335089
N6	C22	1.306249
N7	C22	1.347256
N7	C20	1.310185
C8	C12	1.534113
C8	C13	1.527916
C9	C10	1.525487
C9	C11	1.518453
C9	H23	1.094556
C10	H24	1.095215
C10	H25	1.088441
C11	C14	1.524268
C11	H26	1.095336
C11	H27	1.093520
C12	H29	1.089984
C12	H28	1.086703
C13	C15	1.392282
C13	C16	1.390998
C14	C17	1.521494
C14	H31	1.093272
C14	H30	1.091300
C15	C18	1.385776
C16	C19	1.384480
C16	H32	1.080867
C17	H35	1.091707
C17	H33	1.091579
C17	H34	1.090542
C18	C21	1.383585
C18	H36	1.081118
C19	C21	1.382587
C19	H37	1.080777
C20	H38	1.078041
C22	H39	1.078646

Solvation input


CPCM Dielectric	-0.02736603Eh
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	-1817.03309610	Eh
Nuclear Repulsion	2243.69067402	Eh
Electronic Energy	-4060.72377012	Eh
One Electron Energy	-6953.27070918	Eh
Two Electron Energy	2892.54693906	Eh
Potential Energy	-3628.96537954	Eh
Kinetic Energy	1811.93228344	Eh
Virial Ratio	2.00281512
Dispersion correction	-0.024606617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.28004	24.07343	-2.20661
y	10.05325	-9.21662	0.83663
z	-12.19944	11.00007	-1.19937
μ [Debye]			6.72859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0330961	Eh
Final Single Point Energy	-1817.05770272
CPCM Dielectric	-0.02736603	Eh
Nuclear Repulsion	2243.69067402	Eh
Dispersion correction	-0.024606617	Eh

Report data

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