propiconazole_RR_CONF76_water

Title:	propiconazole_RR_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207106
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_CONF76_water
Cl	-0.354317	-0.753028	2.698836
Cl	2.263706	-4.187020	-0.417368
O	-1.740371	1.096217	0.893802
O	-0.808453	1.637200	-1.084964
N	1.692674	2.214420	0.309066
N	1.929868	3.104017	-0.660164
N	3.711236	1.768642	-0.367534
C	-0.528994	1.137027	0.191405
C	-2.812716	1.381419	-0.004311
C	-2.103645	2.217253	-1.054881
C	-3.458621	0.111644	-0.535782
C	0.407003	2.099280	0.948722
C	0.111761	-0.237851	0.049656
C	-4.774609	0.389406	-1.252308
C	0.248686	-1.123152	1.117272
C	0.673994	-0.617971	-1.166173
C	-5.421994	-0.878173	-1.786938
C	0.899396	-2.340869	0.981527
C	1.336088	-1.822627	-1.327826
C	2.756542	1.424262	0.459727
C	1.439865	-2.678223	-0.246008
C	3.146910	2.798507	-1.024348
H	-3.548958	1.970473	0.547668
H	-2.536754	2.145959	-2.052250
H	-2.057273	3.273436	-0.770196
H	-3.642962	-0.561032	0.306494
H	-2.770039	-0.409672	-1.209409
H	0.559247	1.760180	1.972380
H	-0.043959	3.090205	0.994622
H	-4.613926	1.088000	-2.078574
H	-5.461373	0.887748	-0.561910
H	0.607112	0.041526	-2.018763
H	-4.778746	-1.375295	-2.514840
H	-5.622576	-1.589938	-0.984123
H	-6.370795	-0.661923	-2.278833
H	0.984738	-3.009641	1.826354
H	1.764876	-2.079698	-2.285782
H	2.802159	0.632726	1.191166
H	3.655434	3.351359	-1.798267

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	1.732613
Cl2	C21	1.727584
O3	C9	1.427540
O3	C8	1.400879
O4	C10	1.419468
O4	C8	1.399067
N5	C12	1.440613
N5	N6	1.336806
N5	C20	1.333740
N6	C22	1.306582
N7	C22	1.345545
N7	C20	1.309351
C8	C12	1.541282
C8	C13	1.523466
C9	C11	1.520521
C9	C10	1.518255
C9	H23	1.092574
C10	H25	1.094860
C10	H24	1.089684
C11	C14	1.523938
C11	H27	1.095303
C11	H26	1.093574
C12	H29	1.089682
C12	H28	1.089056
C13	C15	1.393668
C13	C16	1.392421
C14	C17	1.520425
C14	H31	1.093910
C14	H30	1.093878
C15	C18	1.387330
C16	C19	1.384087
C16	H32	1.079963
C17	H34	1.091492
C17	H33	1.091210
C17	H35	1.090389
C18	C21	1.383024
C18	H36	1.080866
C19	C21	1.383165
C19	H37	1.080567
C20	H38	1.078709
C22	H39	1.078514

Solvation input


CPCM Dielectric	-0.02747883Eh
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	-1817.03292161	Eh
Nuclear Repulsion	2188.81936774	Eh
Electronic Energy	-4005.85228936	Eh
One Electron Energy	-6843.16180230	Eh
Two Electron Energy	2837.30951295	Eh
Potential Energy	-3628.96448860	Eh
Kinetic Energy	1811.93156698	Eh
Virial Ratio	2.00281542
Dispersion correction	-0.022459015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.76197	29.63871	-2.12325
y	14.78132	-14.52103	0.26030
z	-14.06285	14.12157	0.05871
μ [Debye]			5.43933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03292161	Eh
Final Single Point Energy	-1817.05538063
CPCM Dielectric	-0.02747883	Eh
Nuclear Repulsion	2188.81936774	Eh
Dispersion correction	-0.022459015	Eh

Report data

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