diniconazole_Z_CONF1_water

Title:	diniconazole_Z_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466474
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H18Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diniconazole_Z_CONF1_water
Cl	1.025123	1.678403	-1.541535
Cl	5.486081	-0.431000	0.505946
O	-3.299346	0.434839	-1.502311
N	-1.201676	0.746746	0.378633
N	-1.792566	1.930640	0.167375
N	-0.584328	2.116363	1.968413
C	-3.657698	-1.287457	0.263424
C	-2.774960	-0.724612	-0.879902
C	-4.978552	-1.760147	-0.356099
C	-3.972082	-0.272693	1.364024
C	-2.944477	-2.495871	0.867896
C	-1.365012	-0.374091	-0.482423
C	-0.299559	-1.070664	-0.867384
C	1.116004	-0.846904	-0.539058
C	-0.475619	0.893166	1.483002
C	1.811502	0.335175	-0.789145
C	1.826563	-1.904060	0.029496
C	-1.410126	2.735481	1.135366
C	3.153722	0.473159	-0.473381
C	3.162888	-1.790702	0.362844
C	3.814732	-0.595013	0.107581
H	-2.677787	-1.532042	-1.616521
H	-5.571445	-2.286629	0.392873
H	-5.599073	-0.935833	-0.716833
H	-4.811215	-2.445974	-1.189067
H	-4.410789	0.646022	0.972004
H	-3.101750	-0.012915	1.968338
H	-4.702937	-0.703488	2.050665
H	-2.024859	-2.215724	1.385036
H	-2.688786	-3.235443	0.105743
H	-3.592569	-2.984647	1.596593
H	-0.506183	-1.959646	-1.452831
H	-4.249841	0.336664	-1.631270
H	0.094564	0.086291	1.915305
H	1.312304	-2.836895	0.221142
H	-1.750482	3.755756	1.207384
H	3.672371	1.398154	-0.684042
H	3.684982	-2.624496	0.810443
H	-2.465601	2.037560	-0.593183

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.728798
Cl2	C21	1.725979
O3	C8	1.416580
O3	H33	0.964214
N4	C12	1.422804
N4	C15	1.329748
N4	N5	1.339920
N5	H39	1.021203
N5	C18	1.315688
N6	C15	1.320474
N6	C18	1.326355
C7	C11	1.527853
C7	C9	1.533591
C7	C10	1.529674
C7	C8	1.550231
C8	H22	1.097266
C8	C12	1.506256
C9	H24	1.093009
C9	H25	1.091877
C9	H23	1.090717
C10	H27	1.090944
C10	H26	1.090954
C10	H28	1.091425
C11	H29	1.091610
C11	H31	1.090837
C11	H30	1.092347
C12	C13	1.329887
C13	C14	1.470267
C13	H32	1.084311
C14	C17	1.394893
C14	C16	1.394120
C15	H34	1.078444
C16	C19	1.385749
C17	C20	1.381932
C17	H35	1.082299
C18	H36	1.077956
C19	H37	1.081199
C19	C21	1.383995
C20	C21	1.385544
C20	H38	1.080805

Solvation input


CPCM Dielectric	-0.10584770Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1742.23099483	Eh
Nuclear Repulsion	2032.05353381	Eh
Electronic Energy	-3774.28452864	Eh
One Electron Energy	-6402.72257289	Eh
Two Electron Energy	2628.43804425	Eh
Potential Energy	-3479.47425845	Eh
Kinetic Energy	1737.24326362	Eh
Virial Ratio	2.00287106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-45.94612	41.72400	-4.22212
y	-16.12481	16.24363	0.11882
z	6.09220	-5.98020	0.11200
μ [Debye]			10.73981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23099483	Eh
Dispersion correction	-0.0239754	Eh
Final Single Point Energy	-1742.25497024	Eh
CPCM Dielectric	-0.1058477	Eh
Nuclear Repulsion	2032.05353381	Eh

Report data

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