azaconazole_CONF10_octanol

Title:	azaconazole_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210707
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF10_octanol
Cl	0.141564	-0.974556	-2.655885
Cl	4.538497	-0.743778	0.339639
O	-2.045750	-1.536162	-0.778916
O	-1.994325	-0.640001	1.283626
N	-1.474764	1.960468	0.150817
N	-2.121789	2.368785	1.243819
N	-0.268822	3.584844	0.933873
C	-1.488271	-0.504384	-0.007570
C	-1.937287	0.838065	-0.622295
C	0.028428	-0.598158	0.054725
C	-2.958397	-2.272976	0.025418
C	-3.225521	-1.334695	1.182602
C	0.823152	-0.796011	-1.073442
C	0.683405	-0.427831	1.271740
C	2.207231	-0.845870	-0.994516
C	2.062932	-0.467777	1.378052
C	-0.368628	2.690088	-0.018062
C	2.814981	-0.682566	0.237074
C	-1.364391	3.341494	1.679655
H	-3.025923	0.878060	-0.672041
H	-1.562977	0.941895	-1.639444
H	-2.502788	-3.209354	0.358204
H	-3.849868	-2.501760	-0.557479
H	-4.054711	-0.649476	0.978346
H	-3.417772	-1.844147	2.125781
H	0.109008	-0.257199	2.170822
H	2.797801	-1.008299	-1.885444
H	2.536454	-0.331365	2.340272
H	0.313308	2.543309	-0.841139
H	-1.616573	3.906233	2.563690

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	1.732214
Cl2	C18	1.727650
O3	C11	1.422242
O3	C8	1.403682
O4	C12	1.417268
O4	C8	1.393438
N5	C9	1.439242
N5	C17	1.335815
N5	N6	1.334173
N6	C19	1.307581
N7	C19	1.347472
N7	C17	1.310240
C8	C9	1.543267
C8	C10	1.520871
C9	H20	1.090506
C9	H21	1.088798
C10	C13	1.394092
C10	C14	1.392527
C11	C12	1.513539
C11	H22	1.093220
C11	H23	1.089418
C12	H24	1.094898
C12	H25	1.089077
C13	C15	1.387224
C14	C16	1.384194
C14	H26	1.080461
C15	C18	1.383055
C15	H27	1.081161
C16	C18	1.383309
C16	H28	1.081064
C17	H29	1.078905
C19	H30	1.078909

Solvation input


CPCM Dielectric	-0.02417325Eh
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	-1699.08365642	Eh
Nuclear Repulsion	1749.01696584	Eh
Electronic Energy	-3448.10062226	Eh
One Electron Energy	-5808.20617716	Eh
Two Electron Energy	2360.10555490	Eh
Potential Energy	-3393.67151398	Eh
Kinetic Energy	1694.58785757	Eh
Virial Ratio	2.00265303
Dispersion correction	-0.016834077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.75566	18.46799	-1.28767
y	0.85906	-2.19929	-1.34023
z	7.74096	-7.96589	-0.22492
μ [Debye]			4.75859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.08365642	Eh
CPCM Dielectric	-0.02417325	Eh
Nuclear Repulsion	1749.01696584	Eh
Dispersion correction	-0.016834077	Eh

Report data

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