diniconazole_E_CONF6_water

Title:	diniconazole_E_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209780
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_CONF6_water
Cl	1.447519	-2.256205	2.017560
Cl	5.558616	0.467836	-0.057306
O	-1.809920	1.736525	1.384679
N	-2.592207	-0.759750	-0.044390
N	-3.532390	-0.457673	0.862353
N	-4.310732	-1.969573	-0.594483
C	-2.019722	2.157321	-1.041757
C	-1.325368	1.372804	0.107899
C	-1.659634	3.634616	-0.857972
C	-3.546206	2.035449	-1.052107
C	-1.484949	1.692438	-2.395566
C	-1.319387	-0.134126	-0.029437
C	-0.258264	-0.942359	-0.058932
C	1.156162	-0.553861	-0.067392
C	-3.076197	-1.659394	-0.906757
C	2.041766	-1.133652	0.844685
C	1.693556	0.342524	-0.988683
C	-4.539237	-1.204543	0.489367
C	3.391504	-0.829391	0.861006
C	3.038109	0.671327	-0.994609
C	3.876274	0.079358	-0.065388
H	-0.276781	1.681710	0.098263
H	-2.073962	4.230401	-1.673732
H	-2.053026	4.038887	0.075567
H	-0.577167	3.785418	-0.859635
H	-3.952539	2.750726	-1.770038
H	-3.995903	2.271694	-0.087200
H	-3.900231	1.053389	-1.366672
H	-0.417774	1.891642	-2.505677
H	-1.988557	2.231797	-3.199821
H	-1.648918	0.627385	-2.572476
H	-0.446116	-2.011114	-0.036846
H	-2.670044	1.311879	1.516093
H	-2.506359	-2.044367	-1.737286
H	1.052755	0.776672	-1.741947
H	-5.473830	-1.201316	1.027041
H	4.049236	-1.290575	1.584314
H	3.421537	1.370263	-1.724341

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	1.728841
Cl2	C21	1.726631
O3	C8	1.413241
O3	H33	0.968198
N4	C12	1.418344
N4	N5	1.340663
N4	C15	1.336893
N5	C18	1.307927
N6	C18	1.346186
N6	C15	1.310650
C7	C8	1.555411
C7	C9	1.531614
C7	C10	1.531376
C7	C11	1.528037
C8	C12	1.513187
C8	H22	1.093184
C9	H25	1.092922
C9	H23	1.091830
C9	H24	1.090728
C10	H26	1.091857
C10	H27	1.090452
C10	H28	1.090287
C11	H31	1.092026
C11	H30	1.091492
C11	H29	1.091178
C12	C13	1.334201
C13	C14	1.466834
C13	H32	1.085363
C14	C16	1.397260
C14	C17	1.393225
C15	H34	1.078285
C16	C19	1.383703
C17	C20	1.384185
C17	H35	1.080054
C18	H36	1.078224
C19	C21	1.385292
C19	H37	1.080961
C20	C21	1.384341
C20	H38	1.080758

Solvation input


CPCM Dielectric	-0.02713682Eh
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	-1741.78961844	Eh
Nuclear Repulsion	1957.15709680	Eh
Electronic Energy	-3698.94671524	Eh
One Electron Energy	-6276.01523532	Eh
Two Electron Energy	2577.06852008	Eh
Potential Energy	-3478.70005870	Eh
Kinetic Energy	1736.91044027	Eh
Virial Ratio	2.00280911
Dispersion correction	-0.022127000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.54407	32.02365	0.47958
y	22.23792	-22.07815	0.15977
z	-16.89237	15.23390	-1.65847
μ [Debye]			4.40696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.78961844	Eh
Final Single Point Energy	-1741.81174544
CPCM Dielectric	-0.02713682	Eh
Nuclear Repulsion	1957.1570968	Eh
Dispersion correction	-0.022127000	Eh

Report data

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