tetraconazole_CONF46_water

Title:	tetraconazole_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433113
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_CONF46_water
Cl	-1.645004	0.897227	-2.979050
Cl	-2.923778	3.381185	1.576468
F	2.873517	-0.626866	1.584375
F	4.135197	-1.190158	-0.074134
F	2.955884	1.988626	0.823448
F	4.203818	1.465685	-0.892860
O	2.151202	-0.261233	-0.501229
N	-1.470061	-2.687331	-0.228021
N	-0.806537	-3.486777	0.613621
N	-2.739017	-2.813159	1.533517
C	0.048746	-1.023245	-1.282491
C	-0.888053	-2.227039	-1.465916
C	1.348600	-1.444285	-0.617385
C	-0.663316	0.100097	-0.571228
C	-1.469044	1.007187	-1.256807
C	-0.603027	0.241183	0.813388
C	3.205670	-0.279396	0.313644
C	-2.167871	2.018382	-0.615086
C	-1.291699	1.234407	1.486742
C	-2.607079	-2.285907	0.340747
C	-2.066086	2.122269	0.760333
C	3.862205	1.098551	0.362223
C	-1.607968	-3.532678	1.646639
H	0.302618	-0.702003	-2.295277
H	-1.704176	-1.958667	-2.134522
H	-0.356608	-3.057226	-1.928929
H	1.186574	-1.904530	0.357590
H	1.851351	-2.176232	-1.252346
H	-0.010070	-0.443810	1.404456
H	-2.777965	2.708310	-1.181045
H	-1.218801	1.311004	2.562192
H	-3.311071	-1.632525	-0.150394
H	4.746403	1.109291	1.000493
H	-1.367297	-4.119321	2.519139

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	1.734697
Cl2	C21	1.728173
F3	C17	1.358609
F4	C17	1.357895
F5	C22	1.351436
F6	C22	1.351562
O7	C17	1.332761
O7	C13	1.434320
N8	N9	1.337064
N8	C12	1.443255
N8	C20	1.333210
N9	C23	1.308253
N10	C23	1.345279
N10	C20	1.310764
C11	C14	1.508252
C11	C13	1.519625
C11	H24	1.092421
C11	C12	1.536345
C12	H25	1.088630
C12	H26	1.089048
C13	H27	1.090254
C13	H28	1.091641
C14	C16	1.393091
C14	C15	1.393567
C15	C18	1.386607
C16	H29	1.081746
C16	C19	1.383535
C17	C22	1.527133
C18	C21	1.383087
C18	H30	1.080983
C19	C21	1.384068
C19	H31	1.080636
C20	H32	1.078764
C22	H33	1.090555
C23	H34	1.078577

Solvation input


CPCM Dielectric	-0.02979008Eh
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	-2061.43217676	Eh
Nuclear Repulsion	2387.87869416	Eh
Electronic Energy	-4449.31087092	Eh
One Electron Energy	-7587.89004293	Eh
Two Electron Energy	3138.57917201	Eh
Potential Energy	-4117.31310545	Eh
Kinetic Energy	2055.88092869	Eh
Virial Ratio	2.00270018
Dispersion correction	-0.019959978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59041	10.05059	0.46019
y	-17.57166	17.02619	-0.54547
z	-0.42016	-0.58803	-1.00819
μ [Debye]			3.13966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43217676	Eh
Final Single Point Energy	-2061.45213674
CPCM Dielectric	-0.02979008	Eh
Nuclear Repulsion	2387.87869416	Eh
Dispersion correction	-0.019959978	Eh

Report data

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