tetraconazole_CONF5_water

Title:	tetraconazole_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433107
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF5_water
Cl	-1.031812	0.960444	-2.882102
Cl	-5.107116	2.558528	0.178473
F	3.291727	0.948855	-0.702106
F	3.929627	0.979717	1.358516
F	4.279950	-1.580652	-1.010762
F	4.910595	-1.600589	1.080497
O	2.436099	-0.549365	0.724759
N	-0.806239	-2.216348	0.307501
N	-0.382383	-2.598432	1.516132
N	-2.599960	-2.892314	1.334972
C	0.297532	-0.077152	-0.313186
C	0.061570	-1.560794	-0.639999
C	1.190110	0.140611	0.905714
C	-1.023982	0.637020	-0.180876
C	-1.714869	1.112450	-1.295791
C	-1.658864	0.776797	1.051991
C	3.516853	0.145972	0.369376
C	-2.963024	1.706568	-1.201858
C	-2.905504	1.365302	1.181060
C	-2.126273	-2.382519	0.224193
C	-3.547863	1.826714	0.046451
C	4.665335	-0.798188	0.021787
C	-1.490022	-2.996781	2.087682
H	0.826070	0.330554	-1.176846
H	-0.405940	-1.646408	-1.619612
H	1.003577	-2.103475	-0.691916
H	1.339117	1.208291	1.074526
H	0.766667	-0.278240	1.814459
H	-1.182774	0.416214	1.953979
H	-3.467756	2.064502	-2.088154
H	-3.364004	1.453077	2.155723
H	-2.693459	-2.139339	-0.660639
H	5.572694	-0.257130	-0.246824
H	-1.494730	-3.388550	3.092690

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	C15	1.733798
Cl2	C21	1.727499
F3	C17	1.357710
F4	C17	1.357907
F5	C22	1.351639
F6	C22	1.350876
O7	C17	1.333349
O7	C13	1.435723
N8	C20	1.333058
N8	C12	1.442428
N8	N9	1.336574
N9	C23	1.308517
N10	C23	1.345157
N10	C20	1.310763
C11	H24	1.091552
C11	C13	1.526379
C11	C12	1.537426
C11	C14	1.507961
C12	H25	1.088824
C12	H26	1.088382
C13	H27	1.091165
C13	H28	1.086535
C14	C16	1.393762
C14	C15	1.395132
C15	C18	1.385529
C16	C19	1.384597
C16	H29	1.081787
C17	C22	1.526849
C18	C21	1.383744
C18	H30	1.080922
C19	C21	1.383063
C19	H31	1.080692
C20	H32	1.078779
C22	H33	1.090044
C23	H34	1.078678

Solvation input


CPCM Dielectric	-0.02922635Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43092322	Eh
Nuclear Repulsion	2346.79405257	Eh
Electronic Energy	-4408.22497579	Eh
One Electron Energy	-7505.32538806	Eh
Two Electron Energy	3097.10041227	Eh
Potential Energy	-4117.31335620	Eh
Kinetic Energy	2055.88243298	Eh
Virial Ratio	2.00269884
Dispersion correction	-0.019668755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.69476	10.20580	0.51104
y	-7.45744	8.48835	1.03091
z	6.32039	-7.06821	-0.74782
μ [Debye]			3.48807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43092322	Eh
Final Single Point Energy	-2061.45059197
CPCM Dielectric	-0.02922635	Eh
Nuclear Repulsion	2346.79405257	Eh
Dispersion correction	-0.019668755	Eh

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