diniconazole_E_CONF7_water

Title:	diniconazole_E_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209779
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_E_CONF7_water
Cl	1.298388	-2.236149	-1.431711
Cl	5.446151	0.594447	0.436197
O	-2.014579	2.110576	1.185321
N	-2.685890	-0.647226	0.661650
N	-2.910408	-1.915453	0.280189
N	-4.800201	-0.995355	1.057980
C	-1.654056	1.737163	-1.246604
C	-1.282142	1.385563	0.220426
C	-1.428439	3.242723	-1.428661
C	-3.096701	1.412971	-1.630832
C	-0.698910	0.989315	-2.176963
C	-1.389773	-0.078796	0.563322
C	-0.344606	-0.895988	0.698801
C	1.068264	-0.499724	0.622859
C	-3.831390	-0.118987	1.123533
C	1.926147	-1.082517	-0.307983
C	1.619066	0.424146	1.509848
C	-4.179847	-2.071114	0.535225
C	3.270415	-0.757230	-0.379740
C	2.957788	0.771774	1.462156
C	3.771576	0.175246	0.512841
H	-0.220083	1.639514	0.305859
H	-1.519957	3.510701	-2.482271
H	-2.164111	3.847725	-0.893445
H	-0.431701	3.548418	-1.100954
H	-3.296077	0.341504	-1.668118
H	-3.300256	1.801819	-2.630769
H	-3.818556	1.875594	-0.956194
H	-0.826719	-0.092195	-2.117487
H	0.346138	1.214679	-1.950996
H	-0.877958	1.282743	-3.212680
H	-0.532157	-1.951439	0.859618
H	-1.873871	3.050871	1.031521
H	-3.915003	0.883371	1.502066
H	0.985210	0.875034	2.262142
H	-4.684163	-3.002483	0.331681
H	3.909708	-1.220384	-1.118093
H	3.357369	1.492429	2.161387

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	C16	1.728500
Cl2	C21	1.727948
O3	C8	1.411783
O3	H33	0.963124
N4	C12	1.418697
N4	C15	1.343333
N4	N5	1.343250
N5	C18	1.304128
N6	C18	1.347356
N6	C15	1.308019
C7	C8	1.553744
C7	C9	1.533218
C7	C11	1.528773
C7	C10	1.527729
C8	C12	1.507816
C8	H22	1.095335
C9	H25	1.092853
C9	H24	1.092564
C9	H23	1.091000
C10	H27	1.092022
C10	H28	1.090977
C10	H26	1.090496
C11	H30	1.092692
C11	H31	1.091269
C11	H29	1.090659
C12	C13	1.333616
C13	C14	1.469352
C13	H32	1.083981
C14	C17	1.394155
C14	C16	1.393584
C15	H34	1.074709
C16	C19	1.384925
C17	C20	1.383942
C17	H35	1.082137
C18	H36	1.078524
C19	C21	1.384693
C19	H37	1.080913
C20	C21	1.385386
C20	H38	1.080709

Solvation input


CPCM Dielectric	-0.02595483Eh
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	-1741.78791376	Eh
Nuclear Repulsion	1979.42782695	Eh
Electronic Energy	-3721.21574072	Eh
One Electron Energy	-6321.04118632	Eh
Two Electron Energy	2599.82544560	Eh
Potential Energy	-3478.70424146	Eh
Kinetic Energy	1736.91632770	Eh
Virial Ratio	2.00280473
Dispersion correction	-0.022865711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.94566	27.95779	1.01214
y	20.10614	-18.12068	1.98546
z	-7.83060	7.72744	-0.10316
μ [Debye]			5.67060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.78791376	Eh
Final Single Point Energy	-1741.81077947
CPCM Dielectric	-0.02595483	Eh
Nuclear Repulsion	1979.42782695	Eh
Dispersion correction	-0.022865711	Eh

Report data

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