azaconazole_CONF4_water

Title:	azaconazole_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465160
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_CONF4_water
Cl	0.440392	0.091629	-2.028211
Cl	-4.355373	1.616434	-0.310932
O	0.600774	-2.213948	1.846238
O	1.455389	-1.885311	-0.171701
N	2.311406	0.742461	0.591835
N	3.247669	0.513864	-0.334302
N	2.543471	2.554011	-0.610745
C	0.849591	-1.226367	0.891979
C	1.853081	-0.259303	1.529629
C	-0.449169	-0.513219	0.502887
C	0.206945	-3.372475	1.117132
C	0.863155	-3.177796	-0.256512
C	-0.705559	0.089115	-0.727532
C	-1.444209	-0.413754	1.475135
C	-1.902898	0.744873	-0.984320
C	-2.644251	0.231795	1.246415
C	1.898695	1.985419	0.393983
C	-2.864603	0.806088	0.006440
C	3.369210	1.615586	-1.047140
H	2.719321	-0.806322	1.901766
H	1.395488	0.274027	2.360813
H	-0.881179	-3.433474	1.040586
H	0.570888	-4.250077	1.648386
H	1.652399	-3.900355	-0.459805
H	0.131387	-3.218420	-1.065912
H	-1.280368	-0.855535	2.448036
H	-2.075615	1.200704	-1.949452
H	-3.391517	0.281769	2.025924
H	1.141108	2.444352	1.009687
H	4.067206	1.702982	-1.863919
H	3.721947	-0.382550	-0.407659

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	1.733487
Cl2	C18	1.726204
O3	C8	1.395649
O3	C11	1.424388
O4	C8	1.390185
O4	C12	1.424237
N5	N6	1.336628
N5	C17	1.324545
N5	C9	1.446738
N6	C19	1.317840
N6	H31	1.016798
N7	C19	1.323981
N7	C17	1.322313
C8	C9	1.532580
C8	C10	1.531911
C9	H21	1.088439
C9	H20	1.089994
C10	C13	1.393726
C10	C14	1.394727
C11	H23	1.088518
C11	H22	1.092517
C11	C12	1.534734
C12	H24	1.089186
C12	H25	1.091908
C13	C15	1.389093
C14	H26	1.080995
C14	C16	1.381719
C15	H27	1.081246
C15	C18	1.382110
C16	C18	1.384162
C16	H28	1.080989
C17	H29	1.078726
C19	H30	1.077945

Solvation input


CPCM Dielectric	-0.11279360Eh
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	-1699.51856181	Eh
Nuclear Repulsion	1800.48643440	Eh
Electronic Energy	-3500.00499620	Eh
One Electron Energy	-5889.18272973	Eh
Two Electron Energy	2389.17773352	Eh
Potential Energy	-3394.43149417	Eh
Kinetic Energy	1694.91293236	Eh
Virial Ratio	2.00271733

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.51237	-7.95466	4.55771
y	-12.46675	11.52373	-0.94302
z	9.56680	-8.31695	1.24984
μ [Debye]			12.24927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.51856181	Eh
Dispersion correction	-0.01844146	Eh
Final Single Point Energy	-1699.53700327	Eh
CPCM Dielectric	-0.1127936	Eh
Nuclear Repulsion	1800.4864344	Eh

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