azaconazole_CONF16_octanol

Title:	azaconazole_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210701
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF16_octanol
Cl	-0.042206	-0.593816	-2.732580
Cl	4.398786	-0.793836	0.200516
O	-2.225306	-1.363806	-0.883071
O	-2.157211	-0.738175	1.253803
N	-1.451855	1.977814	0.353314
N	-1.867033	2.274899	1.587212
N	-0.045434	3.468126	1.063676
C	-1.638539	-0.450732	-0.012971
C	-2.086126	0.954717	-0.433138
C	-0.112889	-0.568411	0.005709
C	-2.335775	-2.574527	-0.155553
C	-2.595002	-2.093431	1.269282
C	0.663739	-0.630854	-1.150425
C	0.561706	-0.558199	1.223201
C	2.047758	-0.704358	-1.100106
C	1.942073	-0.626071	1.303192
C	-0.360863	2.691135	0.057967
C	2.675047	-0.703816	0.133031
C	-0.997444	3.173575	1.971387
H	-3.166202	1.040194	-0.322541
H	-1.842171	1.128699	-1.479185
H	-1.415852	-3.163573	-0.227619
H	-3.154836	-3.159209	-0.571075
H	-3.654842	-2.116943	1.530643
H	-2.040971	-2.672077	2.010774
H	-0.003429	-0.491378	2.142020
H	2.623913	-0.758943	-2.013290
H	2.431359	-0.615972	2.267060
H	0.153064	2.618546	-0.888475
H	-1.054821	3.641544	2.941871

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	1.732901
Cl2	C18	1.727407
O3	C11	1.416803
O3	C8	1.391069
O4	C12	1.424296
O4	C8	1.398700
N5	C9	1.437892
N5	C17	1.336533
N5	N6	1.335341
N6	C19	1.308203
N7	C19	1.347970
N7	C17	1.309451
C8	C9	1.533676
C8	C10	1.530296
C9	H20	1.089083
C9	H21	1.088117
C10	C13	1.394165
C10	C14	1.391930
C11	C12	1.526043
C11	H22	1.094727
C11	H23	1.088748
C12	H24	1.091844
C12	H25	1.091601
C13	C15	1.386883
C14	C16	1.384348
C14	H26	1.080773
C15	C18	1.383517
C15	H27	1.081129
C16	C18	1.382958
C16	H28	1.080992
C17	H29	1.079418
C19	H30	1.078947

Solvation input


CPCM Dielectric	-0.02531313Eh
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	-1699.08450307	Eh
Nuclear Repulsion	1762.11142073	Eh
Electronic Energy	-3461.19592380	Eh
One Electron Energy	-5834.27475705	Eh
Two Electron Energy	2373.07883325	Eh
Potential Energy	-3393.67064790	Eh
Kinetic Energy	1694.58614484	Eh
Virial Ratio	2.00265455
Dispersion correction	-0.017432483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.34577	15.65447	-0.69130
y	-2.28181	0.49215	-1.78966
z	8.45069	-8.78766	-0.33697
μ [Debye]			4.95118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.08450307	Eh
CPCM Dielectric	-0.02531313	Eh
Nuclear Repulsion	1762.11142073	Eh
Dispersion correction	-0.017432483	Eh

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