propiconazole_RR_CONF8_water

Title:	propiconazole_RR_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207103
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_CONF8_water
Cl	-0.571753	-0.635087	2.535463
Cl	2.155163	-4.014964	-0.545638
O	-1.761930	1.356445	0.733695
O	-0.750404	1.935259	-1.161595
N	1.770569	2.210024	0.402536
N	2.664991	1.398950	0.974606
N	3.495646	2.272050	-0.918318
C	-0.519226	1.369964	0.096346
C	-2.791626	1.313489	-0.256700
C	-2.019324	1.451193	-1.572806
C	-3.618047	0.047131	-0.157019
C	0.415246	2.294269	0.884381
C	0.086782	-0.026519	-0.048036
C	-4.778567	0.055049	-1.145444
C	0.123696	-0.959689	0.984354
C	0.728595	-0.368458	-1.235119
C	-5.643543	-1.190234	-1.036858
C	0.749039	-2.189022	0.839116
C	1.368162	-1.583196	-1.407033
C	2.275753	2.710417	-0.726327
C	1.368066	-2.487790	-0.361011
C	3.676086	1.474156	0.151236
H	-3.435826	2.183695	-0.094728
H	-1.925128	0.489136	-2.091072
H	-2.458670	2.171802	-2.260278
H	-4.010000	-0.046599	0.859191
H	-2.979948	-0.825080	-0.333634
H	0.418226	2.024422	1.937727
H	0.062416	3.322130	0.799531
H	-4.400629	0.142025	-2.168560
H	-5.392663	0.943143	-0.972347
H	0.740127	0.331918	-2.058242
H	-5.070517	-2.092107	-1.256503
H	-6.056783	-1.298834	-0.032904
H	-6.480021	-1.153553	-1.734748
H	0.758242	-2.896155	1.656574
H	1.857291	-1.811606	-2.343201
H	1.736888	3.395622	-1.360386
H	4.591196	0.933394	0.333012

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	1.730594
Cl2	C21	1.727967
O3	C9	1.429336
O3	C8	1.396678
O4	C10	1.419004
O4	C8	1.398362
N5	C12	1.440893
N5	N6	1.336075
N5	C20	1.334142
N6	C22	1.306104
N7	C22	1.346529
N7	C20	1.310406
C8	C12	1.532507
C8	C13	1.529136
C9	C10	1.532171
C9	C11	1.515444
C9	H23	1.094754
C10	H24	1.096826
C10	H25	1.088540
C11	C14	1.524419
C11	H27	1.095041
C11	H26	1.093204
C12	H29	1.090040
C12	H28	1.087366
C13	C16	1.392125
C13	C15	1.392120
C14	C17	1.520100
C14	H30	1.094152
C14	H31	1.093521
C15	C18	1.386870
C16	C19	1.383542
C16	H32	1.080829
C17	H34	1.091093
C17	H33	1.090861
C17	H35	1.089996
C18	C21	1.383026
C18	H36	1.080907
C19	C21	1.382914
C19	H37	1.080661
C20	H38	1.077920
C22	H39	1.078375

Solvation input


CPCM Dielectric	-0.02712832Eh
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	-1817.03444456	Eh
Nuclear Repulsion	2207.83903916	Eh
Electronic Energy	-4024.87348372	Eh
One Electron Energy	-6881.42428398	Eh
Two Electron Energy	2856.55080026	Eh
Potential Energy	-3628.97363591	Eh
Kinetic Energy	1811.93919135	Eh
Virial Ratio	2.00281204
Dispersion correction	-0.023139596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.86018	29.55603	-2.30415
y	11.81559	-11.15586	0.65973
z	-13.06758	12.04490	-1.02268
μ [Debye]			6.62343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03444456	Eh
Final Single Point Energy	-1817.05758416
CPCM Dielectric	-0.02712832	Eh
Nuclear Repulsion	2207.83903916	Eh
Dispersion correction	-0.023139596	Eh

Report data

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