azaconazole_CONF12_octanol

Title:	azaconazole_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210705
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF12_octanol
Cl	1.463900	1.174808	-1.654016
Cl	4.341837	-3.032513	-0.101007
O	-1.314878	0.384835	-1.105114
O	-1.835752	-0.714528	0.782191
N	-1.849434	2.128719	1.031280
N	-2.804959	1.975282	1.950308
N	-3.417872	3.499832	0.428836
C	-0.847868	0.058991	0.177233
C	-0.659001	1.322962	1.026002
C	0.472225	-0.701481	0.075758
C	-2.560031	-0.262622	-1.329930
C	-2.590352	-1.324801	-0.251794
C	1.542333	-0.276472	-0.710625
C	0.651316	-1.864823	0.817546
C	2.733597	-0.983907	-0.768964
C	1.827094	-2.594863	0.773192
C	-2.231198	3.033568	0.125815
C	2.861798	-2.144557	-0.026444
C	-3.721474	2.818382	1.552073
H	0.164619	1.923585	0.644737
H	-0.417176	1.049838	2.052226
H	-2.578418	-0.675469	-2.338846
H	-3.385777	0.448161	-1.228696
H	-3.589579	-1.540397	0.123133
H	-2.127528	-2.260420	-0.583788
H	-0.148792	-2.220319	1.451616
H	3.547099	-0.631328	-1.387729
H	1.927340	-3.498209	1.358468
H	-1.617434	3.322593	-0.712703
H	-4.644787	2.952721	2.094124

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	1.732730
Cl2	C18	1.727582
O3	C11	1.421319
O3	C8	1.403099
O4	C12	1.418090
O4	C8	1.392918
N5	C9	1.437499
N5	C17	1.335800
N5	N6	1.334610
N6	C19	1.307443
N7	C19	1.348410
N7	C17	1.310503
C8	C9	1.534178
C8	C10	1.526847
C9	H21	1.089133
C9	H20	1.088329
C10	C13	1.394332
C10	C14	1.391290
C11	C12	1.513777
C11	H23	1.094220
C11	H22	1.090272
C12	H25	1.095358
C12	H24	1.088810
C13	C15	1.386715
C14	C16	1.384695
C14	H26	1.081016
C15	C18	1.383792
C15	H27	1.081188
C16	C18	1.383042
C16	H28	1.081032
C17	H29	1.078589
C19	H30	1.079061

Solvation input


CPCM Dielectric	-0.02384349Eh
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	-1699.08608821	Eh
Nuclear Repulsion	1722.22493524	Eh
Electronic Energy	-3421.31102344	Eh
One Electron Energy	-5754.26605550	Eh
Two Electron Energy	2332.95503205	Eh
Potential Energy	-3393.67165804	Eh
Kinetic Energy	1694.58556983	Eh
Virial Ratio	2.00265582
Dispersion correction	-0.016384153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.93515	20.24032	0.30517
y	1.49236	-2.88270	-1.39034
z	3.76644	-4.11529	-0.34885
μ [Debye]			3.72517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.08608821	Eh
CPCM Dielectric	-0.02384349	Eh
Nuclear Repulsion	1722.22493524	Eh
Dispersion correction	-0.016384153	Eh

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