azaconazole_CONF15_octanol

Title:	azaconazole_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210702
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF15_octanol
Cl	0.560625	-1.093110	2.238732
Cl	4.582506	-2.452537	-0.981765
O	-1.318933	0.578912	-1.515322
O	-1.665902	-0.498383	0.427577
N	-1.758171	2.360444	0.620622
N	-2.509576	2.190072	1.710780
N	-3.527912	3.563159	0.263662
C	-0.752697	0.301790	-0.267972
C	-0.522992	1.648885	0.433355
C	0.580890	-0.425619	-0.415450
C	-2.349470	-0.367930	-1.753228
C	-2.841435	-0.653715	-0.352034
C	1.229019	-1.063318	0.641409
C	1.225262	-0.424442	-1.648827
C	2.454923	-1.690520	0.475511
C	2.449641	-1.041515	-1.842424
C	-2.380962	3.174129	-0.237049
C	3.053861	-1.674946	-0.771648
C	-3.556539	2.931353	1.454965
H	0.147421	2.260034	-0.171268
H	-0.056984	1.510851	1.406548
H	-1.957209	-1.265676	-2.242641
H	-3.100824	0.085927	-2.398110
H	-3.617875	0.050326	-0.035658
H	-3.222247	-1.667528	-0.227901
H	0.762743	0.071395	-2.490506
H	2.933176	-2.180754	1.312061
H	2.919251	-1.021842	-2.815975
H	-1.960732	3.458743	-1.188658
H	-4.370821	3.026140	2.156685

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	1.731785
Cl2	C18	1.727875
O3	C11	1.419548
O3	C8	1.397606
O4	C12	1.419084
O4	C8	1.399289
N5	C9	1.437725
N5	C17	1.336245
N5	N6	1.334946
N6	C19	1.308079
N7	C19	1.348778
N7	C17	1.310553
C8	C9	1.535998
C8	C10	1.526214
C9	H20	1.090195
C9	H21	1.087806
C10	C13	1.394160
C10	C14	1.391559
C11	C12	1.512299
C11	H22	1.095145
C11	H23	1.089216
C12	H24	1.094818
C12	H25	1.090066
C13	C15	1.386991
C14	C16	1.384689
C14	H26	1.080834
C15	C18	1.383609
C15	H27	1.081143
C16	C18	1.383068
C16	H28	1.081075
C17	H29	1.078498
C19	H30	1.079097

Solvation input


CPCM Dielectric	-0.02457758Eh
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	-1699.08595681	Eh
Nuclear Repulsion	1720.85953819	Eh
Electronic Energy	-3419.94549500	Eh
One Electron Energy	-5751.71344350	Eh
Two Electron Energy	2331.76794850	Eh
Potential Energy	-3393.66198895	Eh
Kinetic Energy	1694.57603214	Eh
Virial Ratio	2.00266139
Dispersion correction	-0.016359448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.72082	18.13328	0.41246
y	8.80932	-9.30296	-0.49364
z	-8.10636	6.42190	-1.68447
μ [Debye]			4.58316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.08595681	Eh
CPCM Dielectric	-0.02457758	Eh
Nuclear Repulsion	1720.85953819	Eh
Dispersion correction	-0.016359448	Eh

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