diniconazole_E_CONF6_octanol

Title:	diniconazole_E_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438179
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_E_CONF6_octanol
Cl	1.443064	-2.289108	1.987339
Cl	5.556843	0.449901	-0.060221
O	-1.825287	1.744123	1.367761
N	-2.603902	-0.756988	-0.052757
N	-3.541016	-0.429424	0.847142
N	-4.295120	-2.037116	-0.507722
C	-2.016383	2.173502	-1.056038
C	-1.336074	1.380207	0.096545
C	-1.670201	3.650935	-0.846145
C	-3.541201	2.041442	-1.093950
C	-1.454891	1.730500	-2.406191
C	-1.331626	-0.127943	-0.044358
C	-0.269140	-0.936499	-0.066260
C	1.147027	-0.554283	-0.072088
C	-3.072747	-1.719932	-0.856792
C	2.033628	-1.149415	0.829414
C	1.687353	0.352359	-0.981368
C	-4.533892	-1.223017	0.538302
C	3.384789	-0.850112	0.845511
C	3.032951	0.677155	-0.985853
C	3.871691	0.070358	-0.067441
H	-0.285757	1.683744	0.093663
H	-2.068421	4.255412	-1.663789
H	-2.086491	4.042093	0.082222
H	-0.589514	3.810671	-0.820483
H	-3.942104	2.761358	-1.810706
H	-4.010063	2.262405	-0.134810
H	-3.881330	1.060375	-1.425199
H	-0.389814	1.950129	-2.499781
H	-1.955749	2.267873	-3.214062
H	-1.597396	0.664656	-2.595909
H	-0.456780	-2.004956	-0.034180
H	-2.675442	1.302792	1.509635
H	-2.499400	-2.134796	-1.670847
H	1.048499	0.796599	-1.729840
H	-5.463101	-1.210119	1.085792
H	4.042041	-1.323198	1.561145
H	3.416695	1.382404	-1.709286

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	1.728715
Cl2	C21	1.727380
O3	H33	0.968331
O3	C8	1.409877
N4	N5	1.339888
N4	C15	1.339235
N4	C12	1.419315
N5	C18	1.308042
N6	C18	1.346824
N6	C15	1.310210
C7	C11	1.527887
C7	C9	1.531896
C7	C10	1.530995
C7	C8	1.555823
C8	H22	1.093302
C8	C12	1.514724
C9	H24	1.090031
C9	H23	1.092023
C9	H25	1.092730
C10	H26	1.092127
C10	H27	1.090232
C10	H28	1.089911
C11	H29	1.091506
C11	H30	1.091918
C11	H31	1.091936
C12	C13	1.335335
C13	H32	1.085283
C13	C14	1.466851
C14	C17	1.393105
C14	C16	1.397480
C15	H34	1.078668
C16	C19	1.384008
C17	C20	1.384249
C17	H35	1.079673
C18	H36	1.078583
C19	H37	1.080705
C19	C21	1.384854
C20	H38	1.080736
C20	C21	1.383896

Solvation input


CPCM Dielectric	-0.02286273Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1741.79892331	Eh
Nuclear Repulsion	1955.28499689	Eh
Electronic Energy	-3697.08392020	Eh
One Electron Energy	-6272.27068893	Eh
Two Electron Energy	2575.18676874	Eh
Potential Energy	-3478.69340334	Eh
Kinetic Energy	1736.89448003	Eh
Virial Ratio	2.00282369
Dispersion correction	-0.022011559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.43907	31.87453	0.43546
y	22.48530	-22.33429	0.15100
z	-16.82137	15.28776	-1.53361
μ [Debye]			4.07036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.79892331	Eh
Final Single Point Energy	-1741.82093486
CPCM Dielectric	-0.02286273	Eh
Nuclear Repulsion	1955.28499689	Eh
Dispersion correction	-0.022011559	Eh

Report data

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