azaconazole_CONF18_octanol

Title:	azaconazole_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210699
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF18_octanol
Cl	-0.045548	1.112378	-1.810057
Cl	4.440768	-1.188222	-0.133922
O	-2.270814	-0.449839	-0.840776
O	-2.083257	-1.994038	0.735137
N	-1.413388	1.564282	1.203170
N	-2.089129	2.467860	0.491408
N	-0.144763	3.322949	1.200165
C	-1.580020	-0.753866	0.321238
C	-1.928373	0.241358	1.431341
C	-0.063715	-0.845018	0.116529
C	-2.381108	-1.671256	-1.551038
C	-2.429243	-2.723723	-0.436750
C	0.677162	-0.061630	-0.767476
C	0.647718	-1.729256	0.926523
C	2.059676	-0.169576	-0.853037
C	2.024060	-1.848954	0.868799
C	-0.254224	2.086463	1.616053
C	2.720974	-1.062527	-0.031929
C	-1.291906	3.503229	0.514805
H	-1.519812	-0.125871	2.372711
H	-3.011380	0.305020	1.536473
H	-1.524485	-1.823105	-2.215456
H	-3.285447	-1.639988	-2.157083
H	-3.423609	-3.149179	-0.296510
H	-1.723820	-3.538699	-0.613770
H	0.112841	-2.350498	1.631777
H	2.607897	0.445432	-1.553067
H	2.537506	-2.546138	1.515885
H	0.454688	1.541489	2.219748
H	-1.548145	4.430219	0.026538

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	C13	1.728462
Cl2	C18	1.727395
O3	C11	1.417214
O3	C8	1.385606
O4	C12	1.423189
O4	C8	1.400923
N5	C9	1.437845
N5	C17	1.336715
N5	N6	1.334048
N6	C19	1.306943
N7	C19	1.348390
N7	C17	1.309138
C8	C10	1.532774
C8	C9	1.531061
C9	H21	1.089959
C9	H20	1.089934
C10	C14	1.394311
C10	C13	1.394296
C11	C12	1.533506
C11	H22	1.094675
C11	H23	1.089081
C12	H25	1.092311
C12	H24	1.090616
C13	C15	1.389359
C14	C16	1.382743
C14	H26	1.081396
C15	C18	1.381628
C15	H27	1.081121
C16	C18	1.384004
C16	H28	1.080931
C17	H29	1.078889
C19	H30	1.078598

Solvation input


CPCM Dielectric	-0.02727802Eh
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	-1699.08166497	Eh
Nuclear Repulsion	1779.11194677	Eh
Electronic Energy	-3478.19361174	Eh
One Electron Energy	-5868.48224456	Eh
Two Electron Energy	2390.28863283	Eh
Potential Energy	-3393.67681983	Eh
Kinetic Energy	1694.59515486	Eh
Virial Ratio	2.00264754
Dispersion correction	-0.017791854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.74764	15.32840	-0.41924
y	-7.62414	5.07896	-2.54519
z	4.98162	-4.57802	0.40360
μ [Debye]			6.63629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.08166497	Eh
Final Single Point Energy	-1699.09945683
CPCM Dielectric	-0.02727802	Eh
Nuclear Repulsion	1779.11194677	Eh
Dispersion correction	-0.017791854	Eh

Report data

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