propiconazole_RR_CONF199_water

Title:	propiconazole_RR_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207154
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_CONF199_water
Cl	0.477759	-1.184125	2.384332
Cl	1.261388	-5.397191	-0.779827
O	-0.717825	0.839937	0.631095
O	-0.009762	1.098830	-1.479629
N	1.442329	2.647676	0.394611
N	1.707192	3.523200	-0.579392
N	0.759602	4.559016	1.172054
C	0.337026	0.552868	-0.243088
C	-1.793154	1.459719	-0.077864
C	-1.424071	1.168171	-1.525085
C	-3.113418	0.890470	0.409791
C	1.629387	1.231724	0.226830
C	0.553279	-0.954889	-0.341810
C	-4.334332	1.724481	0.033188
C	0.626017	-1.792684	0.770202
C	0.727250	-1.540358	-1.591993
C	-4.603509	1.851986	-1.459541
C	0.842547	-3.156732	0.645211
C	0.941722	-2.899487	-1.746785
C	0.868078	3.277193	1.421211
C	0.994168	-3.698321	-0.619027
C	1.288152	4.648244	-0.063899
H	-1.764278	2.541205	0.112457
H	-1.857726	0.221536	-1.870332
H	-1.702533	1.955885	-2.221792
H	-3.069261	0.828379	1.499707
H	-3.227579	-0.134869	0.043294
H	2.424363	1.068952	-0.498603
H	1.960320	0.808700	1.173617
H	-4.237755	2.721838	0.471895
H	-5.205281	1.270454	0.510856
H	0.695130	-0.923017	-2.478271
H	-3.836257	2.433356	-1.972208
H	-4.661104	0.874682	-1.942634
H	-5.551807	2.360624	-1.637396
H	0.891957	-3.783595	1.524523
H	1.066820	-3.320757	-2.734179
H	0.568249	2.775341	2.326966
H	1.371392	5.579449	-0.601871

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	1.731398
Cl2	C21	1.727259
O3	C9	1.429365
O3	C8	1.399755
O4	C10	1.416737
O4	C8	1.395482
N5	C12	1.438076
N5	N6	1.336180
N5	C20	1.334153
N6	C22	1.306542
N7	C22	1.347185
N7	C20	1.310312
C8	C12	1.533579
C8	C13	1.526382
C9	C10	1.521733
C9	C11	1.518206
C9	H23	1.098484
C10	H24	1.096982
C10	H25	1.087858
C11	C14	1.525790
C11	H27	1.094839
C11	H26	1.092576
C12	H29	1.088518
C12	H28	1.088455
C13	C15	1.394189
C13	C16	1.391401
C14	C17	1.522154
C14	H30	1.093852
C14	H31	1.092181
C15	C18	1.386771
C16	C19	1.384626
C16	H32	1.080569
C17	H34	1.091705
C17	H35	1.090694
C17	H33	1.090639
C18	C21	1.383693
C18	H36	1.081013
C19	C21	1.383013
C19	H37	1.080770
C20	H38	1.078028
C22	H39	1.078650

Solvation input


CPCM Dielectric	-0.02632824Eh
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	-1817.03384320	Eh
Nuclear Repulsion	2164.38536252	Eh
Electronic Energy	-3981.41920572	Eh
One Electron Energy	-6793.96472086	Eh
Two Electron Energy	2812.54551514	Eh
Potential Energy	-3628.96321537	Eh
Kinetic Energy	1811.92937217	Eh
Virial Ratio	2.00281715
Dispersion correction	-0.021861986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.87525	25.94057	-0.93468
y	25.18645	-26.27734	-1.09089
z	-9.89443	9.35318	-0.54125
μ [Debye]			3.90198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0338432	Eh
Final Single Point Energy	-1817.05570519
CPCM Dielectric	-0.02632824	Eh
Nuclear Repulsion	2164.38536252	Eh
Dispersion correction	-0.021861986	Eh

Report data

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