hexaconazole_CONF8_octanol

Title:	hexaconazole_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437208
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF8_octanol
Cl	0.474786	0.148175	-2.400721
Cl	-2.288638	3.723428	0.389769
O	1.278338	-1.702102	1.762315
N	-0.835892	-2.540825	-0.159617
N	-1.277455	-2.769774	1.080552
N	-2.998328	-2.488126	-0.313580
C	1.191086	-1.258360	0.429239
C	2.636532	-1.029903	-0.038859
C	0.577992	-2.399398	-0.414391
C	3.480200	-0.077747	0.811958
C	0.321620	0.005848	0.350721
C	3.289166	1.421042	0.579508
C	-0.038822	0.673284	-0.821645
C	-0.166995	0.556760	1.535382
C	3.663340	1.885266	-0.820480
C	-0.833268	1.811059	-0.820520
C	-0.960933	1.689188	1.571636
C	-1.872328	-2.363546	-0.977825
C	-1.292732	2.311037	0.382917
C	-2.579561	-2.730764	0.940466
H	2.641938	-0.712584	-1.081505
H	3.118396	-2.012522	-0.030572
H	1.081735	-3.331213	-0.153397
H	0.709716	-2.250869	-1.481399
H	3.332555	-0.302416	1.870396
H	4.529337	-0.313769	0.609186
H	3.916779	1.949852	1.302344
H	2.265064	1.724582	0.804112
H	0.433352	-2.110690	2.010446
H	0.094867	0.097632	2.476691
H	3.022552	1.452936	-1.590239
H	3.577333	2.969471	-0.909414
H	4.694104	1.618220	-1.064898
H	-1.089817	2.295220	-1.752465
H	-1.311575	2.073278	2.519586
H	-1.763929	-2.160713	-2.031843
H	-3.247300	-2.883629	1.773876

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	1.741555
Cl2	C19	1.728214
O3	C7	1.407697
O3	H29	0.970832
N4	C18	1.332326
N4	N5	1.336194
N4	C9	1.443599
N5	C20	1.310201
N6	C18	1.313247
N6	C20	1.344199
C7	C8	1.536432
C7	C9	1.545821
C7	C11	1.536346
C8	H22	1.094441
C8	H21	1.089877
C8	C10	1.530446
C9	H23	1.090942
C9	H24	1.085319
C10	H25	1.092047
C10	C12	1.528691
C10	H26	1.094309
C11	C13	1.396364
C11	C14	1.394873
C12	H28	1.091498
C12	H27	1.093632
C12	C15	1.521669
C13	C16	1.387688
C14	H30	1.079552
C14	C17	1.383490
C15	H33	1.092487
C15	H32	1.091241
C15	H31	1.090893
C16	C19	1.381791
C16	H34	1.081088
C17	H35	1.081242
C17	C19	1.381969
C18	H36	1.078817
C20	H37	1.078803

Solvation input


CPCM Dielectric	-0.01961355Eh
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	-1703.71331961	Eh
Nuclear Repulsion	1936.65661302	Eh
Electronic Energy	-3640.36993263	Eh
One Electron Energy	-6185.14089374	Eh
Two Electron Energy	2544.77096111	Eh
Potential Energy	-3402.67120188	Eh
Kinetic Energy	1698.95788228	Eh
Virial Ratio	2.00279903
Dispersion correction	-0.023224889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.83012	-25.82676	1.00336
y	-7.24804	6.88248	-0.36556
z	5.74506	-6.19570	-0.45064
μ [Debye]			2.94611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.71331961	Eh
Final Single Point Energy	-1703.73654449
CPCM Dielectric	-0.01961355	Eh
Nuclear Repulsion	1936.65661302	Eh
Dispersion correction	-0.023224889	Eh

Report data

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