hexaconazole_CONF57_water

Title:	hexaconazole_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208932
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF57_water
Cl	-0.091886	0.590303	-2.481712
Cl	-1.669580	5.001076	0.013495
O	-0.099445	-1.125550	1.793368
N	-0.858862	-3.104845	-0.013698
N	-0.035194	-3.910589	-0.692067
N	-0.968387	-5.011359	1.026540
C	0.010496	-0.816578	0.420344
C	1.455812	-1.050722	-0.043327
C	-1.010984	-1.706689	-0.331550
C	2.477421	-0.116446	0.594856
C	-0.407967	0.646818	0.259866
C	3.900279	-0.447860	0.163477
C	-0.486663	1.328175	-0.957689
C	-0.731924	1.389033	1.396178
C	4.935189	0.447277	0.826897
C	-0.873734	2.658518	-1.042131
C	-1.116170	2.717452	1.343543
C	-1.396794	-3.772429	1.007661
C	-1.188128	3.345214	0.114809
C	-0.139028	-5.035373	-0.032922
H	1.520258	-0.975496	-1.128398
H	1.723120	-2.086980	0.189568
H	-0.934407	-1.605319	-1.409626
H	-2.020711	-1.413548	-0.044652
H	2.255747	0.921101	0.327539
H	2.411550	-0.172355	1.685490
H	3.979960	-0.357230	-0.923968
H	4.118165	-1.493968	0.398057
H	0.537997	-1.813335	2.011412
H	-0.678965	0.920212	2.365950
H	4.908101	0.345126	1.913402
H	5.945897	0.200928	0.499346
H	4.761068	1.498957	0.591835
H	-0.923229	3.148090	-2.004546
H	-1.352859	3.247157	2.255560
H	-2.104635	-3.330456	1.690192
H	0.405826	-5.916446	-0.333529

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	1.738663
Cl2	C19	1.727408
O3	C7	1.411646
O3	H29	0.962769
N4	C9	1.441878
N4	N5	1.337100
N4	C18	1.333497
N5	C20	1.307820
N6	C20	1.345687
N6	C18	1.311044
C7	C9	1.549537
C7	C8	1.535823
C7	C11	1.530488
C8	C10	1.524413
C8	H22	1.095228
C8	H21	1.089583
C9	H24	1.089858
C9	H23	1.085536
C10	C12	1.523302
C10	H25	1.094121
C10	H26	1.094051
C11	C13	1.397455
C11	C14	1.395362
C12	C15	1.520669
C12	H27	1.094120
C12	H28	1.094004
C13	C16	1.388080
C14	C17	1.383876
C14	H30	1.078451
C15	H31	1.091633
C15	H33	1.091606
C15	H32	1.090646
C16	C19	1.381631
C16	H34	1.080913
C17	C19	1.381684
C17	H35	1.080918
C18	H36	1.078067
C20	H37	1.078666

Solvation input


CPCM Dielectric	-0.02532764Eh
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	-1703.70456998	Eh
Nuclear Repulsion	1839.33881184	Eh
Electronic Energy	-3543.04338181	Eh
One Electron Energy	-5990.15529808	Eh
Two Electron Energy	2447.11191627	Eh
Potential Energy	-3402.68525151	Eh
Kinetic Energy	1698.98068154	Eh
Virial Ratio	2.00278043
Dispersion correction	-0.019841189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.39528	-25.16827	0.22701
y	-15.83068	16.58200	0.75131
z	10.98812	-10.55526	0.43286
μ [Debye]			2.27825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70456998	Eh
Final Single Point Energy	-1703.72441117
CPCM Dielectric	-0.02532764	Eh
Nuclear Repulsion	1839.33881184	Eh
Dispersion correction	-0.019841189	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License