azaconazole_CONF4_octanol

Title:	azaconazole_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465156
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C12H12Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
azaconazole_CONF4_octanol
Cl	-0.754361	0.481245	2.390185
Cl	-5.273575	0.440720	-0.435787
O	1.144571	-1.120124	0.775264
O	1.147231	-0.963078	-1.440460
N	2.864908	0.860794	-0.221911
N	3.572407	0.462997	0.839745
N	4.947930	0.626475	-0.834343
C	0.720300	-0.319614	-0.280243
C	1.426181	1.035699	-0.208880
C	-0.793699	-0.120662	-0.281474
C	0.999606	-2.462083	0.333324
C	1.244374	-2.360949	-1.172191
C	-1.520526	0.227802	0.856602
C	-1.501463	-0.274444	-1.469249
C	-2.895408	0.403353	0.818432
C	-2.873864	-0.108595	-1.534896
C	3.725751	0.946332	-1.223963
C	-3.561094	0.227938	-0.382317
C	4.826901	0.335622	0.450113
H	1.151527	1.600361	0.680707
H	1.172379	1.636936	-1.080360
H	-0.000589	-2.840563	0.562362
H	1.732770	-3.078211	0.851304
H	2.240092	-2.699223	-1.462135
H	0.503300	-2.917926	-1.747861
H	-0.973460	-0.531256	-2.376749
H	-3.435400	0.672056	1.716075
H	-3.391688	-0.241877	-2.474577
H	3.422559	1.250384	-2.213749
H	5.615311	0.032011	1.120493
H	3.145325	0.321077	1.751377

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	C13	1.732951
Cl2	C18	1.726478
O3	C8	1.391013
O3	C11	1.420275
O4	C12	1.426691
O4	C8	1.393707
N5	N6	1.336380
N5	C9	1.449378
N5	C17	1.323811
N6	C19	1.319770
N6	H31	1.016668
N7	C17	1.322057
N7	C19	1.322524
C8	C10	1.527016
C8	C9	1.529782
C9	H20	1.088872
C9	H21	1.088751
C10	C13	1.394604
C10	C14	1.391182
C11	H22	1.093662
C11	C12	1.528632
C11	H23	1.088782
C12	H24	1.090849
C12	H25	1.091242
C13	C15	1.386570
C14	H26	1.080877
C14	C16	1.383944
C15	H27	1.081460
C15	C18	1.384090
C16	C18	1.383466
C16	H28	1.081160
C17	H29	1.078911
C19	H30	1.078508

Solvation input


CPCM Dielectric	-0.10014857Eh
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	-1699.52434328	Eh
Nuclear Repulsion	1743.71773805	Eh
Electronic Energy	-3443.24208133	Eh
One Electron Energy	-5775.97129694	Eh
Two Electron Energy	2332.72921561	Eh
Potential Energy	-3394.43999319	Eh
Kinetic Energy	1694.91564992	Eh
Virial Ratio	2.00271913

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.92815	-14.03458	4.89357
y	-7.35200	7.48189	0.12989
z	-7.06772	7.31669	0.24897
μ [Debye]			12.45893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.52434328	Eh
Dispersion correction	-0.01695656	Eh
Final Single Point Energy	-1699.54129984	Eh
CPCM Dielectric	-0.10014857	Eh
Nuclear Repulsion	1743.71773805	Eh

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