azaconazole_CONF6_octanol

Title:	azaconazole_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210696
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF6_octanol
Cl	0.460171	-1.130984	2.220930
Cl	4.556452	-2.523441	-0.885775
O	-1.225511	0.654063	-1.570379
O	-1.722612	-0.425563	0.335795
N	-1.752254	2.363790	0.647870
N	-2.174126	3.233435	-0.272974
N	-3.694620	3.018887	1.357064
C	-0.740090	0.336593	-0.295127
C	-0.522935	1.633079	0.497276
C	0.578948	-0.421791	-0.423383
C	-2.501775	0.059390	-1.751406
C	-2.526527	-1.005933	-0.677114
C	1.183418	-1.080610	0.646909
C	1.251072	-0.442285	-1.641928
C	2.402643	-1.728190	0.513768
C	2.466560	-1.084918	-1.804576
C	-2.672933	2.237719	1.607268
C	3.034758	-1.723038	-0.716924
C	-3.338872	3.601490	0.194430
H	0.197200	2.265123	-0.020469
H	-0.122325	1.423210	1.487507
H	-2.574542	-0.346265	-2.760717
H	-3.292942	0.802376	-1.615854
H	-3.518981	-1.196940	-0.271999
H	-2.100808	-1.952298	-1.027976
H	0.819546	0.057866	-2.496843
H	2.848132	-2.229863	1.361495
H	2.958030	-1.080302	-2.767479
H	-2.550240	1.586487	2.458339
H	-3.953823	4.325290	-0.317815

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	1.732964
Cl2	C18	1.727631
O3	C11	1.419597
O3	C8	1.400960
O4	C12	1.417425
O4	C8	1.394379
N5	C9	1.437999
N5	C17	1.335660
N5	N6	1.334995
N6	C19	1.307885
N7	C19	1.348221
N7	C17	1.310217
C8	C9	1.534905
C8	C10	1.526911
C9	H20	1.089098
C9	H21	1.088619
C10	C13	1.394615
C10	C14	1.391770
C11	C12	1.513152
C11	H23	1.093777
C11	H22	1.090211
C12	H25	1.095421
C12	H24	1.088837
C13	C15	1.386938
C14	C16	1.384501
C14	H26	1.080391
C15	C18	1.383546
C15	H27	1.081100
C16	C18	1.383124
C16	H28	1.081086
C17	H29	1.078647
C19	H30	1.079095

Solvation input


CPCM Dielectric	-0.02337527Eh
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	-1699.08602154	Eh
Nuclear Repulsion	1721.30346994	Eh
Electronic Energy	-3420.38949147	Eh
One Electron Energy	-5752.45075761	Eh
Two Electron Energy	2332.06126614	Eh
Potential Energy	-3393.67510194	Eh
Kinetic Energy	1694.58908041	Eh
Virial Ratio	2.00265371
Dispersion correction	-0.016358897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.30708	17.63497	0.32789
y	8.30656	-9.42238	-1.11582
z	-7.39241	6.69766	-0.69475
μ [Debye]			3.44340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.08602154	Eh
CPCM Dielectric	-0.02337527	Eh
Nuclear Repulsion	1721.30346994	Eh
Dispersion correction	-0.016358897	Eh

Report data

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