diniconazole_E_CONF1_gas

Title:	diniconazole_E_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465416
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_E_CONF1_gas
Cl	-1.362483	2.177870	-1.465301
Cl	-5.444945	-0.686475	0.498624
O	2.170778	-1.963452	1.181935
N	2.641123	0.720970	0.570224
N	3.666222	0.167507	1.231215
N	4.366112	2.060742	0.415652
C	1.655342	-1.764686	-1.247089
C	1.319750	-1.365040	0.210637
C	0.638262	-1.093757	-2.171359
C	1.490243	-3.286278	-1.358433
C	3.074185	-1.391933	-1.677794
C	1.348093	0.114379	0.500439
C	0.297502	0.916553	0.665138
C	-1.106190	0.487793	0.613525
C	3.102700	1.873407	0.086283
C	-1.975353	1.039715	-0.323606
C	-1.621884	-0.424640	1.531033
C	4.696738	0.990804	1.115408
C	-3.310549	0.682800	-0.374433
C	-2.954360	-0.791043	1.504119
C	-3.792299	-0.236640	0.546036
H	0.287475	-1.684261	0.382829
H	0.718324	-0.006082	-2.163119
H	0.795798	-1.418593	-3.199734
H	-0.388435	-1.351500	-1.903941
H	2.268292	-3.843137	-0.829344
H	1.564481	-3.593734	-2.401300
H	0.515879	-3.622035	-0.996347
H	3.220544	-0.315758	-1.781806
H	3.280603	-1.817032	-2.660350
H	3.836269	-1.788584	-1.004754
H	0.465332	1.973963	0.850367
H	2.151348	-2.921098	1.085676
H	2.495781	2.534283	-0.513507
H	-0.973372	-0.836034	2.294373
H	5.664990	0.785040	1.544903
H	-3.965270	1.115422	-1.117776
H	-3.343820	-1.492022	2.228473
H	3.537446	-0.783008	1.592383

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	1.724666
Cl2	C21	1.713429
O3	C8	1.423294
O3	H33	0.962668
N4	C12	1.429947
N4	N5	1.339425
N4	C15	1.332428
N5	H39	1.024941
N5	C18	1.324082
N6	C15	1.319010
N6	C18	1.320507
C7	C8	1.548323
C7	C11	1.528910
C7	C10	1.534567
C7	C9	1.529337
C8	C12	1.507803
C8	H22	1.094141
C9	H24	1.089904
C9	H25	1.091811
C9	H23	1.090649
C10	H27	1.089776
C10	H26	1.093338
C10	H28	1.092348
C11	H30	1.090291
C11	H31	1.091369
C11	H29	1.091051
C12	C13	1.332047
C13	H32	1.086551
C13	C14	1.468622
C14	C17	1.392945
C14	C16	1.392220
C15	H34	1.079285
C16	C19	1.383011
C17	C20	1.382197
C17	H35	1.082821
C18	H36	1.079035
C19	H37	1.080916
C19	C21	1.387341
C20	H38	1.080620
C20	C21	1.388318

Total SCF energy

	Value	Units
Total Energy	-1742.14456368	Eh
Nuclear Repulsion	2002.95725170	Eh
Electronic Energy	-3745.10181537	Eh
One Electron Energy	-6345.84499412	Eh
Two Electron Energy	2600.74317874	Eh
Potential Energy	-3479.41402395	Eh
Kinetic Energy	1737.26946027	Eh
Virial Ratio	2.00280619

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	30.00971	-26.32573	3.68397
y	-19.57495	18.72875	-0.84620
z	-6.84182	7.80695	0.96513
μ [Debye]			9.91601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.14456368	Eh
Dispersion correction	-0.02372457	Eh
Final Single Point Energy	-1742.16828824	Eh
Nuclear Repulsion	2002.9572517	Eh

Report data

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