tetraconazole_CONF212_water

Title:	tetraconazole_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205983
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF212_water
Cl	-1.531025	-0.383374	-2.391055
Cl	-4.824493	2.959802	0.153589
F	3.570997	0.481768	-1.519621
F	4.101040	1.640269	0.223974
F	4.650965	-1.778162	-0.333786
F	5.211031	-0.567905	1.396574
O	2.688801	-0.073692	0.453250
N	-0.966826	-2.155636	0.877286
N	-2.106201	-1.973464	1.549766
N	-2.401537	-3.460349	-0.105379
C	0.313355	-0.198305	0.121209
C	0.209557	-1.352453	1.126172
C	1.489159	0.718063	0.433246
C	-0.967195	0.597822	0.089826
C	-1.859223	0.568099	-0.978972
C	-1.328535	1.374707	1.188901
C	3.767838	0.387760	-0.178680
C	-3.046962	1.285395	-0.971247
C	-2.501484	2.105729	1.227319
C	-1.163621	-3.029820	-0.109283
C	-3.353184	2.053251	0.136938
C	4.965792	-0.527130	0.068017
C	-2.928067	-2.777621	0.927643
H	0.495753	-0.629772	-0.864665
H	1.083277	-1.998290	1.059777
H	0.146512	-0.986350	2.149767
H	1.536083	1.508926	-0.316570
H	1.391304	1.188405	1.412453
H	-0.681435	1.410611	2.055907
H	-3.718215	1.242727	-1.817367
H	-2.744576	2.700057	2.096582
H	-0.382940	-3.332709	-0.789167
H	5.857228	-0.185376	-0.458850
H	-3.955608	-2.881725	1.238886

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	1.734068
Cl2	C21	1.728254
F3	C17	1.358568
F4	C17	1.357178
F5	C22	1.351163
F6	C22	1.351617
O7	C13	1.437504
O7	C17	1.332889
N8	C12	1.446003
N8	N9	1.335512
N8	C20	1.332758
N9	C23	1.307352
N10	C23	1.345543
N10	C20	1.310651
C11	C12	1.533878
C11	C13	1.523027
C11	C14	1.508181
C11	H24	1.091504
C12	H26	1.088923
C12	H25	1.088531
C13	H27	1.090821
C13	H28	1.090708
C14	C16	1.393586
C14	C15	1.392453
C15	C18	1.387551
C16	C19	1.382635
C16	H29	1.082463
C17	C22	1.527409
C18	C21	1.382552
C18	H30	1.080889
C19	C21	1.384586
C19	H31	1.080712
C20	H32	1.078632
C22	H33	1.090432
C23	H34	1.078680

Solvation input


CPCM Dielectric	-0.03251865Eh
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	-2061.43071304	Eh
Nuclear Repulsion	2327.35495955	Eh
Electronic Energy	-4388.78567259	Eh
One Electron Energy	-7466.55147278	Eh
Two Electron Energy	3077.76580019	Eh
Potential Energy	-4117.31433871	Eh
Kinetic Energy	2055.88362567	Eh
Virial Ratio	2.00269815
Dispersion correction	-0.019031249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.57834	10.33497	1.75663
y	-5.05146	6.20783	1.15638
z	8.66094	-8.27328	0.38766
μ [Debye]			5.43566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43071304	Eh
Final Single Point Energy	-2061.44974429
CPCM Dielectric	-0.03251865	Eh
Nuclear Repulsion	2327.35495955	Eh
Dispersion correction	-0.019031249	Eh

Report data

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