diniconazole_E_CONF1_water

Title:	diniconazole_E_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465425
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_water
Cl	1.432008	-2.112219	-1.492587
Cl	5.474719	0.732712	0.581513
O	-2.057391	1.986769	1.222302
N	-2.605102	-0.714508	0.560762
N	-3.648943	-0.185923	1.212043
N	-4.331836	-2.025292	0.267615
C	-1.685391	1.743308	-1.232076
C	-1.278902	1.364030	0.215610
C	-1.411651	3.241519	-1.406039
C	-3.154603	1.476886	-1.561525
C	-0.790327	0.966925	-2.196814
C	-1.314612	-0.111706	0.513161
C	-0.269542	-0.918050	0.676985
C	1.134115	-0.482411	0.634529
C	-3.053681	-1.830457	-0.003972
C	2.017713	-0.999566	-0.308425
C	1.635890	0.418934	1.570023
C	-4.676617	-0.985460	1.013369
C	3.352753	-0.634185	-0.340484
C	2.965709	0.800512	1.563823
C	3.812257	0.267961	0.604798
H	-0.232999	1.670953	0.314965
H	-0.392929	3.502507	-1.112292
H	-1.538048	3.522098	-2.452502
H	-2.100155	3.868206	-0.833571
H	-3.391789	1.926173	-2.527365
H	-3.832824	1.921855	-0.831985
H	-3.388512	0.415250	-1.654281
H	0.268755	1.132625	-1.987073
H	-0.977937	1.293241	-3.220730
H	-0.977519	-0.107240	-2.157993
H	-0.440459	-1.975168	0.858119
H	-2.232634	2.901857	0.973247
H	-2.425730	-2.460687	-0.613606
H	0.971676	0.822087	2.323369
H	-5.653537	-0.783727	1.422042
H	4.017576	-1.043029	-1.088574
H	3.333275	1.499300	2.301953
H	-3.563337	0.732540	1.650912

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	1.727219
Cl2	C21	1.726359
O3	C8	1.416784
O3	H33	0.964430
N4	C12	1.425132
N4	N5	1.339094
N4	C15	1.328717
N5	H39	1.021523
N5	C18	1.317135
N6	C15	1.321136
N6	C18	1.325245
C7	C8	1.550768
C7	C10	1.529085
C7	C9	1.532916
C7	C11	1.527949
C8	H22	1.094526
C8	C12	1.505858
C9	H24	1.090773
C9	H25	1.092929
C9	H23	1.091878
C10	H26	1.091312
C10	H27	1.090967
C10	H28	1.091049
C11	H30	1.090910
C11	H29	1.092292
C11	H31	1.091045
C12	C13	1.330113
C13	C14	1.470319
C13	H32	1.086057
C14	C17	1.392605
C14	C16	1.391890
C15	H34	1.078502
C16	C19	1.384508
C17	H35	1.082240
C17	C20	1.383495
C18	H36	1.077999
C19	H37	1.081102
C19	C21	1.385124
C20	H38	1.080854
C20	C21	1.385635

Solvation input


CPCM Dielectric	-0.10877233Eh
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	-1742.23313522	Eh
Nuclear Repulsion	2004.52516507	Eh
Electronic Energy	-3746.75830029	Eh
One Electron Energy	-6347.85026173	Eh
Two Electron Energy	2601.09196145	Eh
Potential Energy	-3479.47170372	Eh
Kinetic Energy	1737.23856850	Eh
Virial Ratio	2.00287500

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-30.88264	25.77469	-5.10795
y	18.98424	-18.09193	0.89231
z	-7.02522	8.44114	1.41592
μ [Debye]			13.66253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23313522	Eh
Dispersion correction	-0.02392736	Eh
Final Single Point Energy	-1742.25706257	Eh
CPCM Dielectric	-0.10877233	Eh
Nuclear Repulsion	2004.52516507	Eh

Report data

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