diniconazole_E_CONF1_octanol

Title:	diniconazole_E_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466450
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_octanol
Cl	-1.401554	2.169656	-1.469240
Cl	-5.458354	-0.712799	0.526689
O	2.108914	-1.966725	1.204538
N	2.628387	0.721775	0.556380
N	3.676320	0.167212	1.179155
N	4.334915	2.075992	0.375582
C	1.670984	-1.762031	-1.240212
C	1.300031	-1.363022	0.210907
C	0.712356	-1.045331	-2.190978
C	1.452466	-3.274235	-1.372064
C	3.115258	-1.442402	-1.625370
C	1.337079	0.116505	0.500433
C	0.290784	0.920511	0.671878
C	-1.114671	0.491024	0.622916
C	3.063709	1.885503	0.077825
C	-1.993673	1.030466	-0.312459
C	-1.624193	-0.422905	1.541906
C	4.693042	0.995414	1.052686
C	-3.329227	0.669130	-0.357564
C	-2.955059	-0.800701	1.522324
C	-3.795521	-0.250502	0.567843
H	0.259380	-1.673703	0.343922
H	0.847135	0.037176	-2.176561
H	0.884311	-1.378069	-3.215857
H	-0.331955	-1.257607	-1.949726
H	2.195418	-3.860351	-0.824840
H	1.537618	-3.572967	-2.417815
H	0.460756	-3.574045	-1.024990
H	3.302355	-0.372613	-1.731438
H	3.337235	-1.887854	-2.596999
H	3.838161	-1.855163	-0.919413
H	0.461564	1.975349	0.864775
H	2.123366	-2.922757	1.078326
H	2.429320	2.548840	-0.489782
H	-0.967215	-0.839652	2.294734
H	5.669820	0.781765	1.457012
H	-3.989953	1.095402	-1.099943
H	-3.328588	-1.510639	2.247197
H	3.589713	-0.771291	1.577761

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	1.728150
Cl2	C21	1.726391
O3	C8	1.416352
O3	H33	0.964435
N4	C12	1.427220
N4	N5	1.339236
N4	C15	1.331459
N5	H39	1.023316
N5	C18	1.317436
N6	C15	1.319435
N6	C18	1.324528
C7	C8	1.550020
C7	C11	1.528541
C7	C10	1.533589
C7	C9	1.528588
C8	C12	1.508044
C8	H22	1.094153
C9	H24	1.091174
C9	H25	1.092634
C9	H23	1.090960
C10	H27	1.090911
C10	H26	1.093144
C10	H28	1.092628
C11	H30	1.091680
C11	H31	1.091483
C11	H29	1.091194
C12	C13	1.330621
C13	H32	1.085844
C13	C14	1.470429
C14	C17	1.392631
C14	C16	1.392325
C15	H34	1.079186
C16	C19	1.384306
C17	C20	1.383589
C17	H35	1.082612
C18	H36	1.078527
C19	H37	1.081385
C19	C21	1.385471
C20	H38	1.081192
C20	C21	1.385687

Solvation input


CPCM Dielectric	-0.09569351Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1742.23787227	Eh
Nuclear Repulsion	2002.40549621	Eh
Electronic Energy	-3744.64336847	Eh
One Electron Energy	-6343.83174752	Eh
Two Electron Energy	2599.18837905	Eh
Potential Energy	-3479.45748343	Eh
Kinetic Energy	1737.21961116	Eh
Virial Ratio	2.00288867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	30.41097	-25.58032	4.83065
y	-19.45728	18.47831	-0.97897
z	-6.88068	8.32098	1.44030
μ [Debye]			13.05209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23787227	Eh
Dispersion correction	-0.02376223	Eh
Final Single Point Energy	-1742.2616345	Eh
CPCM Dielectric	-0.09569351	Eh
Nuclear Repulsion	2002.40549621	Eh

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