diniconazole_E_CONF5_octanol

Title:	diniconazole_E_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465424
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_CONF5_octanol
Cl	-1.414830	2.114538	-1.424230
Cl	-5.447235	-0.818247	0.544106
O	2.285387	-1.941669	1.198124
N	2.629773	0.741850	0.621013
N	2.931471	1.797966	-0.148613
N	4.646271	1.421304	1.126046
C	1.694528	-1.771916	-1.201559
C	1.381808	-1.391461	0.269453
C	3.083402	-1.332444	-1.662513
C	0.628452	-1.154839	-2.105382
C	1.600851	-3.298423	-1.311969
C	1.354055	0.089067	0.550951
C	0.286200	0.867699	0.705759
C	-1.112022	0.416200	0.651253
C	3.697070	0.539559	1.388739
C	-1.995974	0.957416	-0.278835
C	-1.614006	-0.511420	1.560560
C	4.151037	2.186020	0.167967
C	-3.328299	0.585366	-0.328650
C	-2.942156	-0.898989	1.537150
C	-3.787443	-0.346151	0.588302
H	0.366492	-1.756055	0.459595
H	3.158847	-0.255615	-1.820788
H	3.868711	-1.635063	-0.967930
H	3.313819	-1.795946	-2.623911
H	-0.378106	-1.464043	-1.814258
H	0.780508	-1.473914	-3.137984
H	0.658912	-0.063987	-2.098664
H	1.662704	-3.600120	-2.358786
H	0.654384	-3.677909	-0.918928
H	2.414586	-3.810946	-0.793932
H	0.432469	1.928972	0.888314
H	2.219147	-2.902566	1.176406
H	3.740920	-0.236385	2.133786
H	-0.954673	-0.928600	2.310904
H	4.639940	3.019768	-0.310221
H	-3.992160	1.013578	-1.067064
H	-3.310222	-1.617722	2.256039
H	2.289208	2.141522	-0.858366

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	1.728754
Cl2	C21	1.726192
O3	C8	1.407698
O3	H33	0.963422
N4	C12	1.434744
N4	C15	1.330206
N4	N5	1.341166
N5	C18	1.318389
N5	H39	1.016996
N6	C18	1.322105
N6	C15	1.321917
C7	C9	1.527935
C7	C11	1.533359
C7	C8	1.551263
C7	C10	1.527808
C8	C12	1.507307
C8	H22	1.095422
C9	H23	1.091010
C9	H24	1.091208
C9	H25	1.091885
C10	H26	1.092483
C10	H27	1.091420
C10	H28	1.091298
C11	H29	1.091180
C11	H31	1.092340
C11	H30	1.092836
C12	C13	1.330619
C13	H32	1.086748
C13	C14	1.470322
C14	C17	1.392590
C14	C16	1.392605
C15	H34	1.076618
C16	C19	1.384194
C17	C20	1.383741
C17	H35	1.082486
C18	H36	1.078344
C19	H37	1.081357
C19	C21	1.385402
C20	H38	1.081134
C20	C21	1.385804

Solvation input


CPCM Dielectric	-0.10048264Eh
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	-1742.23407548	Eh
Nuclear Repulsion	2000.90513953	Eh
Electronic Energy	-3743.13921501	Eh
One Electron Energy	-6340.81306030	Eh
Two Electron Energy	2597.67384529	Eh
Potential Energy	-3479.44375201	Eh
Kinetic Energy	1737.20967653	Eh
Virial Ratio	2.00289222

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	29.74126	-25.89161	3.84966
y	-17.46863	18.62084	1.15221
z	-8.05723	8.01025	-0.04698
μ [Debye]			10.21463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23407548	Eh
Dispersion correction	-0.02384389	Eh
Final Single Point Energy	-1742.25791937	Eh
CPCM Dielectric	-0.10048264	Eh
Nuclear Repulsion	2000.90513953	Eh

Report data

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