azaconazole_CONF7_water

Title:	azaconazole_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465186
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C12H12Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
azaconazole_CONF7_water
Cl	-1.086429	-0.788156	-2.112669
Cl	-5.160544	0.958576	0.839494
O	1.280049	0.638678	-0.990730
O	1.484043	0.861256	1.214438
N	2.576816	-1.518964	0.159559
N	3.050650	-1.858744	-1.053021
N	4.679128	-1.481661	0.341041
C	0.797852	0.151349	0.222423
C	1.160722	-1.325682	0.380298
C	-0.711075	0.340567	0.353635
C	1.490840	2.028574	-0.793634
C	1.910418	2.109425	0.671556
C	-1.611535	-0.042692	-0.639975
C	-1.240137	0.907134	1.508558
C	-2.977989	0.143192	-0.499571
C	-2.600190	1.106320	1.674918
C	3.551857	-1.276615	1.006376
C	-3.459678	0.722101	0.661570
C	4.336992	-1.838212	-0.921173
H	0.630645	-1.960161	-0.324549
H	0.911600	-1.657856	1.386767
H	0.575297	2.594938	-0.987271
H	2.262744	2.364923	-1.483057
H	2.990906	2.191126	0.796740
H	1.430420	2.938186	1.193882
H	-0.577193	1.205530	2.307840
H	-3.653175	-0.160069	-1.287720
H	-2.976434	1.554721	2.583704
H	3.461308	-0.997128	2.042677
H	5.048842	-2.071577	-1.694185
H	5.615183	-1.399276	0.722343

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.732132
Cl2	C18	1.726419
O3	C11	1.419539
O3	C8	1.393465
O4	C12	1.426339
O4	C8	1.399614
N5	C9	1.446169
N5	C17	1.313978
N5	N6	1.345481
N6	C19	1.293244
N7	H31	1.014089
N7	C17	1.324936
N7	C19	1.355496
C8	C9	1.529124
C8	C10	1.526395
C9	H21	1.088752
C9	H20	1.086441
C10	C14	1.390954
C10	C13	1.394624
C11	C12	1.526226
C11	H23	1.088242
C11	H22	1.093838
C12	H24	1.090780
C12	H25	1.090902
C13	C15	1.386168
C14	C16	1.384592
C14	H26	1.080457
C15	H27	1.081213
C15	C18	1.383983
C16	H28	1.080979
C16	C18	1.383191
C17	H29	1.077141
C19	H30	1.076447

Solvation input


CPCM Dielectric	-0.11647508Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1699.53345485	Eh
Nuclear Repulsion	1744.33227445	Eh
Electronic Energy	-3443.86572931	Eh
One Electron Energy	-5779.28715164	Eh
Two Electron Energy	2335.42142234	Eh
Potential Energy	-3394.46440308	Eh
Kinetic Energy	1694.93094823	Eh
Virial Ratio	2.00271545

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.49559	-15.69820	7.79739
y	4.00092	-5.19652	-1.19559
z	6.65438	-4.51140	2.14298
μ [Debye]			20.77773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.53345485	Eh
Dispersion correction	-0.01671972	Eh
Final Single Point Energy	-1699.55017457	Eh
CPCM Dielectric	-0.11647508	Eh
Nuclear Repulsion	1744.33227445	Eh

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