diniconazole_Z_CONF5_octanol

Title:	diniconazole_Z_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465451
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_Z_CONF5_octanol
Cl	0.699665	-0.296923	1.961725
Cl	5.502774	-0.449728	-0.368384
O	-3.506618	0.951202	-0.963542
N	-1.090643	1.265054	-0.069086
N	-1.618471	1.774880	1.056657
N	-0.268476	3.199777	0.119812
C	-3.586507	-1.248319	0.176925
C	-2.887075	-0.304783	-0.841213
C	-5.033922	-1.443153	-0.290091
C	-3.586981	-0.693583	1.597444
C	-2.899531	-2.613849	0.170858
C	-1.421613	-0.026384	-0.573349
C	-0.442280	-0.863577	-0.903843
C	1.007293	-0.718595	-0.708216
C	-0.279382	2.125141	-0.650778
C	1.628817	-0.463595	0.513967
C	1.832112	-0.906162	-1.818947
C	-1.104641	2.954607	1.161402
C	3.008086	-0.375386	0.627004
C	3.208161	-0.817546	-1.735804
C	3.785514	-0.549547	-0.504427
H	-2.908582	-0.837782	-1.803073
H	-5.527437	-2.195083	0.327849
H	-5.632996	-0.533901	-0.206809
H	-5.084518	-1.790626	-1.325227
H	-2.577757	-0.593209	1.998404
H	-4.130697	-1.372485	2.257935
H	-4.072948	0.280274	1.661105
H	-2.838294	-3.037484	-0.834772
H	-3.467244	-3.315933	0.783995
H	-1.890383	-2.575595	0.582944
H	-0.743597	-1.759452	-1.435239
H	-4.384968	0.829333	-1.338795
H	0.255591	1.986977	-1.576692
H	1.376565	-1.124547	-2.776562
H	-1.300631	3.656524	1.954426
H	3.466045	-0.185351	1.588168
H	3.817721	-0.963650	-2.616665
H	0.265581	4.045385	-0.050033

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	1.728325
Cl2	C21	1.725530
O3	C8	1.405808
O3	H33	0.962894
N4	C15	1.317672
N4	N5	1.343809
N4	C12	1.425354
N5	C18	1.291026
N6	C18	1.358010
N6	C15	1.322411
N6	H39	1.014454
C7	C11	1.528609
C7	C9	1.533321
C7	C10	1.524994
C7	C8	1.554371
C8	H22	1.099875
C8	C12	1.515532
C9	H25	1.093071
C9	H23	1.091240
C9	H24	1.092046
C10	H26	1.090586
C10	H28	1.090236
C10	H27	1.092146
C11	H29	1.092936
C11	H30	1.091401
C11	H31	1.090714
C12	C13	1.330117
C13	H32	1.084327
C13	C14	1.469881
C14	C16	1.394650
C14	C17	1.396149
C15	H34	1.078240
C16	C19	1.386702
C17	C20	1.381404
C17	H35	1.082701
C18	H36	1.077027
C19	H37	1.081516
C19	C21	1.383786
C20	H38	1.081123
C20	C21	1.386164

Solvation input


CPCM Dielectric	-0.10041247Eh
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	-1742.24189932	Eh
Nuclear Repulsion	2028.83623634	Eh
Electronic Energy	-3771.07813566	Eh
One Electron Energy	-6398.58181220	Eh
Two Electron Energy	2627.50367654	Eh
Potential Energy	-3479.49153577	Eh
Kinetic Energy	1737.24963645	Eh
Virial Ratio	2.00287366

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-41.80577	40.55385	-1.25192
y	-7.63996	11.19793	3.55797
z	-5.14586	3.28265	-1.86321
μ [Debye]			10.69308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.24189932	Eh
Dispersion correction	-0.02319657	Eh
Final Single Point Energy	-1742.26509588	Eh
CPCM Dielectric	-0.10041247	Eh
Nuclear Repulsion	2028.83623634	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License