cyproconazole_RR_CONF18_water

Title:	cyproconazole_RR_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210292
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H18ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
cyproconazole_RR_CONF18_water
Cl	4.516390	-1.552573	0.055747
O	-1.774895	-0.561275	-1.948933
N	-0.655113	2.379973	-0.135908
N	-1.306794	2.767139	0.964937
N	0.814793	3.494465	1.016651
C	-2.146271	-1.829256	0.640038
C	-3.135576	-2.553246	1.495369
C	-3.146159	-2.763507	0.012559
C	-2.175380	-0.321266	0.429827
C	-1.261781	0.029652	-0.774458
C	-3.582919	0.242064	0.267858
C	-1.255428	1.533675	-1.133732
C	0.183173	-0.403986	-0.538012
C	0.816780	-0.212248	0.689347
C	0.929718	-0.949119	-1.578818
C	2.144820	-0.559394	0.879521
C	2.259403	-1.304921	-1.405894
C	0.605916	2.811061	-0.081966
C	2.857790	-1.107568	-0.173614
C	-0.387261	3.428570	1.619013
H	-1.141965	-2.234689	0.705859
H	-3.956723	-2.000152	1.933256
H	-2.760805	-3.351399	2.122986
H	-2.786622	-3.707358	-0.377349
H	-3.976044	-2.345441	-0.543834
H	-1.750859	0.135878	1.326850
H	-3.579750	1.328793	0.326795
H	-4.235724	-0.101761	1.070010
H	-4.043171	-0.040642	-0.678517
H	-2.265708	1.888889	-1.328926
H	-0.684922	1.665194	-2.053310
H	-1.946099	-1.494298	-1.769897
H	0.283930	0.206289	1.533414
H	0.480350	-1.106301	-2.549215
H	2.611488	-0.402709	1.842240
H	2.816547	-1.732183	-2.228507
H	1.324356	2.621231	-0.863513
H	-0.597247	3.895053	2.568750

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	C19	1.732510
O2	C10	1.411337
O2	H32	0.965348
N3	C12	1.439532
N3	N4	1.336580
N3	C18	1.333769
N4	C20	1.307994
N5	C20	1.346149
N5	C18	1.310584
C6	C9	1.522849
C6	C8	1.505434
C6	C7	1.494817
C6	H21	1.085052
C7	C8	1.497681
C7	H22	1.082562
C7	H23	1.082314
C8	H25	1.083080
C8	H24	1.082659
C9	C10	1.551808
C9	C11	1.524710
C9	H26	1.092634
C10	C12	1.546352
C10	C13	1.527037
C11	H28	1.089871
C11	H29	1.089670
C11	H27	1.088331
C12	H31	1.090137
C12	H30	1.088551
C13	C14	1.394500
C13	C15	1.392040
C14	C16	1.385773
C14	H33	1.082382
C15	C17	1.387285
C15	H34	1.080883
C16	C19	1.384888
C16	H35	1.081276
C17	C19	1.384026
C17	H36	1.081506
C18	H37	1.078428
C20	H38	1.078750

Solvation input


CPCM Dielectric	-0.02662933Eh
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	-1282.17210396	Eh
Nuclear Repulsion	1730.91920226	Eh
Electronic Energy	-3013.09130622	Eh
One Electron Energy	-5189.95101279	Eh
Two Electron Energy	2176.85970658	Eh
Potential Energy	-2560.07775569	Eh
Kinetic Energy	1277.90565174	Eh
Virial Ratio	2.00333863
Dispersion correction	-0.021917422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.77060	29.70897	-1.06163
y	-4.37407	3.28205	-1.09202
z	0.78011	-1.49382	-0.71370
μ [Debye]			4.27517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17210396	Eh
CPCM Dielectric	-0.02662933	Eh
Nuclear Repulsion	1730.91920226	Eh
Dispersion correction	-0.021917422	Eh

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