hexaconazole_CONF21_octanol

Title:	hexaconazole_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208963
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_CONF21_octanol
Cl	0.513074	0.418683	-2.414591
Cl	-2.783490	3.548007	0.332886
O	1.224808	-1.557440	1.692971
N	-0.852136	-2.551267	-0.037152
N	-1.854695	-2.065104	-0.772250
N	-2.649138	-3.091920	1.050823
C	1.119136	-1.105869	0.360689
C	2.526459	-0.812651	-0.185709
C	0.520794	-2.298989	-0.400149
C	3.172675	0.456926	0.357274
C	0.161341	0.092171	0.295168
C	4.594974	0.638354	-0.158426
C	-0.160897	0.804750	-0.861370
C	-0.495725	0.490942	1.457896
C	5.252300	1.908622	0.357548
C	-1.056301	1.863636	-0.858543
C	-1.397546	1.540936	1.493909
C	-1.338604	-3.152515	1.051183
C	-1.668337	2.227213	0.326560
C	-2.910499	-2.415174	-0.084896
H	2.513986	-0.765859	-1.273606
H	3.147814	-1.677238	0.069013
H	1.114667	-3.188568	-0.187435
H	0.545935	-2.137209	-1.474053
H	2.575480	1.329306	0.076314
H	3.196648	0.448134	1.453632
H	4.580089	0.653527	-1.252530
H	5.199019	-0.228777	0.125026
H	1.777668	-0.951266	2.198746
H	-0.314502	-0.041950	2.379277
H	5.323810	1.906819	1.447212
H	6.263520	2.022458	-0.036270
H	4.685939	2.795929	0.067174
H	-1.275713	2.391735	-1.776047
H	-1.878797	1.807444	2.424699
H	-0.715063	-3.619505	1.796864
H	-3.909611	-2.178283	-0.417487

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	1.736600
Cl2	C19	1.728613
O3	C7	1.410694
O3	H29	0.963799
N4	C9	1.442341
N4	C18	1.335149
N4	N5	1.334859
N5	C20	1.307565
N6	C20	1.347647
N6	C18	1.311934
C7	C8	1.537883
C7	C9	1.536367
C7	C11	1.535241
C8	C10	1.524550
C8	H22	1.094749
C8	H21	1.088974
C9	H23	1.090543
C9	H24	1.086312
C10	C12	1.523744
C10	H26	1.096655
C10	H25	1.093905
C11	C13	1.396133
C11	C14	1.393804
C12	C15	1.520489
C12	H27	1.094310
C12	H28	1.094135
C13	C16	1.386721
C14	C17	1.384581
C14	H30	1.079703
C15	H31	1.092009
C15	H33	1.091969
C15	H32	1.091154
C16	C19	1.382478
C16	H34	1.081131
C17	C19	1.380944
C17	H35	1.081203
C18	H36	1.078389
C20	H37	1.079333

Solvation input


CPCM Dielectric	-0.02370001Eh
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	-1703.71447269	Eh
Nuclear Repulsion	1891.95487079	Eh
Electronic Energy	-3595.66934348	Eh
One Electron Energy	-6096.06982630	Eh
Two Electron Energy	2500.40048282	Eh
Potential Energy	-3402.68046311	Eh
Kinetic Energy	1698.96599042	Eh
Virial Ratio	2.00279492
Dispersion correction	-0.021145762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.95970	-31.51742	2.44229
y	-7.12196	7.22842	0.10645
z	8.08594	-7.61991	0.46603
μ [Debye]			6.32559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.71447269	Eh
Final Single Point Energy	-1703.73561845
CPCM Dielectric	-0.02370001	Eh
Nuclear Repulsion	1891.95487079	Eh
Dispersion correction	-0.021145762	Eh

Report data

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