azaconazole_CONF14_octanol

Title:	azaconazole_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210703
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_CONF14_octanol
Cl	-0.014139	-0.590013	-2.741059
Cl	4.412643	-0.694953	0.218449
O	-2.185511	-1.409794	-0.927607
O	-2.164464	-0.784885	1.223714
N	-1.429642	1.939522	0.357076
N	-1.819098	2.209863	1.604231
N	-0.019077	3.427764	1.064932
C	-1.627885	-0.490433	-0.026940
C	-2.070692	0.922814	-0.433197
C	-0.102319	-0.594149	-0.004255
C	-2.843110	-2.437495	-0.195691
C	-2.406416	-2.182731	1.234297
C	0.682607	-0.626630	-1.155510
C	0.564213	-0.576115	1.217754
C	2.068071	-0.660336	-1.096522
C	1.944940	-0.612674	1.306608
C	-0.350529	2.666906	0.051985
C	2.687500	-0.656335	0.140401
C	-0.949024	3.108044	1.987132
H	-3.151332	1.012317	-0.324294
H	-1.825114	1.101711	-1.478306
H	-2.533084	-3.415448	-0.565842
H	-3.925889	-2.343450	-0.315856
H	-3.174710	-2.400605	1.974244
H	-1.500881	-2.742814	1.491898
H	-0.007800	-0.527771	2.133860
H	2.651543	-0.684704	-2.006394
H	2.427660	-0.600656	2.273781
H	0.144528	2.614961	-0.905576
H	-0.989037	3.557075	2.967496

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	1.732271
Cl2	C18	1.727339
O3	C11	1.422781
O3	C8	1.402631
O4	C12	1.418671
O4	C8	1.392392
N5	C9	1.438462
N5	C17	1.336657
N5	N6	1.334225
N6	C19	1.307812
N7	C19	1.348138
N7	C17	1.309514
C8	C9	1.535705
C8	C10	1.529256
C9	H20	1.089795
C9	H21	1.088377
C10	C13	1.393755
C10	C14	1.392083
C11	C12	1.516731
C11	H23	1.093478
C11	H22	1.090651
C12	H25	1.095466
C12	H24	1.088699
C13	C15	1.387129
C14	C16	1.384066
C14	H26	1.081104
C15	C18	1.383361
C15	H27	1.081157
C16	C18	1.383235
C16	H28	1.081012
C17	H29	1.079214
C19	H30	1.079047

Solvation input


CPCM Dielectric	-0.02516892Eh
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	-1699.08430833	Eh
Nuclear Repulsion	1761.61614138	Eh
Electronic Energy	-3460.70044970	Eh
One Electron Energy	-5833.37500455	Eh
Two Electron Energy	2372.67455485	Eh
Potential Energy	-3393.66928415	Eh
Kinetic Energy	1694.58497582	Eh
Virial Ratio	2.00265512
Dispersion correction	-0.017311508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.12865	16.21419	-0.91446
y	-2.30147	0.59232	-1.70914
z	8.34493	-8.56805	-0.22312
μ [Debye]			4.95956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.08430833	Eh
Final Single Point Energy	-1699.10161983
CPCM Dielectric	-0.02516892	Eh
Nuclear Repulsion	1761.61614138	Eh
Dispersion correction	-0.017311508	Eh

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