azaconazole_CONF13_water

Title:	azaconazole_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438760
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF13_water
Cl	0.015154	-1.631576	2.174686
Cl	4.397699	-0.231321	-0.505464
O	-2.140259	-0.270116	-1.545574
O	-2.149452	-1.778952	0.131395
N	-1.440620	1.757336	0.620422
N	-1.583795	2.562314	-0.435495
N	0.127806	3.246239	0.847051
C	-1.636039	-0.535346	-0.263528
C	-2.155039	0.513647	0.739691
C	-0.111382	-0.524718	-0.326448
C	-3.127727	-1.244648	-1.853425
C	-2.680119	-2.420471	-1.019938
C	0.691290	-0.974104	0.720897
C	0.536831	0.026715	-1.428274
C	2.074715	-0.893108	0.674362
C	1.915856	0.122444	-1.501380
C	-0.409139	2.168100	1.360111
C	2.675070	-0.342172	-0.443252
C	-0.630531	3.436928	-0.248378
H	-2.033575	0.161042	1.761777
H	-3.218964	0.683578	0.574554
H	-3.115218	-1.435399	-2.925523
H	-4.125276	-0.897589	-1.566586
H	-3.493740	-3.075510	-0.713521
H	-1.915499	-3.015452	-1.529260
H	-0.042218	0.397365	-2.260368
H	2.670142	-1.251136	1.502494
H	2.382852	0.558016	-2.373312
H	-0.102329	1.669655	2.266408
H	-0.477810	4.256580	-0.932768

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	1.732897
Cl2	C18	1.727313
O3	C8	1.402935
O3	C11	1.421119
O4	C8	1.402182
O4	C12	1.420817
N5	C9	1.439230
N5	N6	1.335458
N5	C17	1.334099
N6	C19	1.307163
N7	C17	1.309169
N7	C19	1.345883
C8	C9	1.541491
C8	C10	1.525992
C9	H21	1.089992
C9	H20	1.088000
C10	C14	1.392221
C10	C13	1.393973
C11	H22	1.089007
C11	H23	1.094454
C11	C12	1.509176
C12	H25	1.094557
C12	H24	1.088553
C13	C15	1.386575
C14	C16	1.384275
C14	H26	1.079379
C15	H27	1.080981
C15	C18	1.383119
C16	H28	1.080775
C16	C18	1.382718
C17	H29	1.078867
C19	H30	1.078676

Solvation input


CPCM Dielectric	-0.02870443Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1699.07754564	Eh
Nuclear Repulsion	1773.10578037	Eh
Electronic Energy	-3472.18332602	Eh
One Electron Energy	-5856.68565736	Eh
Two Electron Energy	2384.50233135	Eh
Potential Energy	-3393.68337288	Eh
Kinetic Energy	1694.60582724	Eh
Virial Ratio	2.00263880
Dispersion correction	-0.017680091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.62474	17.12925	-1.49548
y	0.75570	-2.38571	-1.63001
z	-8.11090	7.63005	-0.48085
μ [Debye]			5.75403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.07754564	Eh
Final Single Point Energy	-1699.09522573
CPCM Dielectric	-0.02870443	Eh
Nuclear Repulsion	1773.10578037	Eh
Dispersion correction	-0.017680091	Eh

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