cyproconazole_RS_CONF9_water

Title:	cyproconazole_RS_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210266
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H18ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
cyproconazole_RS_CONF9_water
Cl	-4.620367	-1.494701	0.142983
O	1.665080	0.160250	-1.465154
N	0.551050	2.171855	0.420898
N	0.456986	2.661865	-0.820283
N	-1.199548	3.459987	0.457388
C	3.540137	-0.886279	0.694326
C	4.725255	-1.787149	0.504697
C	4.559313	-0.573507	-0.356348
C	2.116848	-1.305225	0.365878
C	1.261881	-0.118318	-0.146066
C	2.032481	-2.490501	-0.589684
C	1.500407	1.127884	0.734021
C	-0.220249	-0.481316	-0.086538
C	-0.841694	-0.713764	1.139985
C	-0.992487	-0.574497	-1.238127
C	-2.188661	-1.025685	1.221366
C	-2.343631	-0.888465	-1.176901
C	-0.450247	2.640999	1.159662
C	-2.932464	-1.109189	0.054998
C	-0.602629	3.427864	-0.745335
H	3.608974	-0.267708	1.583727
H	4.580887	-2.755739	0.043466
H	5.489748	-1.776659	1.271327
H	5.213660	0.273385	-0.191842
H	4.290724	-0.728080	-1.393448
H	1.663090	-1.620788	1.311102
H	2.434637	-3.386879	-0.118384
H	2.584497	-2.327910	-1.515846
H	0.998844	-2.710836	-0.858855
H	2.508063	1.510010	0.574673
H	1.396422	0.903115	1.794516
H	1.292616	1.018270	-1.721441
H	-0.279470	-0.656069	2.064151
H	-0.550267	-0.412073	-2.210924
H	-2.648012	-1.198508	2.184908
H	-2.923649	-0.958005	-2.087021
H	-0.584752	2.380656	2.197330
H	-0.953223	3.990027	-1.596376

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	1.733602
O2	C10	1.407183
O2	H32	0.969851
N3	C12	1.445407
N3	N4	1.337718
N3	C18	1.329836
N4	C20	1.309639
N5	C20	1.343089
N5	C18	1.313538
C6	C9	1.519587
C6	C7	1.500677
C6	C8	1.496817
C6	H21	1.085543
C7	C8	1.497285
C7	H23	1.082719
C7	H22	1.082471
C8	H24	1.082801
C8	H25	1.082409
C9	C10	1.549775
C9	C11	1.524826
C9	H26	1.094954
C10	C12	1.544172
C10	C13	1.527095
C11	H29	1.090599
C11	H28	1.090382
C11	H27	1.089654
C12	H30	1.089396
C12	H31	1.089029
C13	C14	1.394484
C13	C15	1.389673
C14	C16	1.385005
C14	H33	1.083285
C15	C17	1.388494
C15	H34	1.080867
C16	C19	1.385868
C16	H35	1.081335
C17	C19	1.383119
C17	H36	1.081469
C18	H37	1.078251
C20	H38	1.078524

Solvation input


CPCM Dielectric	-0.02962807Eh
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	-1282.17355965	Eh
Nuclear Repulsion	1727.21107314	Eh
Electronic Energy	-3009.38463279	Eh
One Electron Energy	-5182.82397609	Eh
Two Electron Energy	2173.43934331	Eh
Potential Energy	-2560.08508007	Eh
Kinetic Energy	1277.91152042	Eh
Virial Ratio	2.00333516
Dispersion correction	-0.021454525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.68549	-31.32938	1.35610
y	-6.12010	5.76258	-0.35752
z	0.91644	0.51624	1.43268
μ [Debye]			5.09591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17355965	Eh
Final Single Point Energy	-1282.19501417
CPCM Dielectric	-0.02962807	Eh
Nuclear Repulsion	1727.21107314	Eh
Dispersion correction	-0.021454525	Eh

Report data

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