tetraconazole_CONF388_water

Title:	tetraconazole_CONF388_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205923
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_CONF388_water
Cl	-1.536968	0.812351	-2.905053
Cl	-4.197430	4.671178	-0.346984
F	3.450768	0.508909	1.156575
F	2.681618	-1.193339	2.236452
F	4.226109	-1.072489	-0.910171
F	3.401269	-2.832129	0.084516
O	1.773969	-0.670376	0.264603
N	-0.502272	-2.453279	0.702888
N	-0.191086	-3.198380	-0.359021
N	0.728024	-4.055061	1.500866
C	-0.512184	-0.096871	-0.101639
C	-1.272135	-1.240387	0.579974
C	0.774350	0.297886	0.617316
C	-1.432866	1.094527	-0.197576
C	-1.941024	1.574721	-1.402526
C	-1.823018	1.762642	0.962193
C	2.896941	-0.718295	0.981593
C	-2.788240	2.671794	-1.461851
C	-2.667099	2.858465	0.937561
C	0.060395	-2.966449	1.795816
C	-3.142454	3.304387	-0.284081
C	3.932760	-1.609408	0.296358
C	0.547190	-4.138970	0.170609
H	-0.238853	-0.417997	-1.107794
H	-1.577182	-0.953116	1.586136
H	-2.179364	-1.463914	0.019461
H	1.097396	1.284730	0.281240
H	0.628173	0.336108	1.700605
H	-1.460175	1.422211	1.923991
H	-3.163360	3.022438	-2.413091
H	-2.945623	3.351962	1.857704
H	-0.064252	-2.533957	2.776214
H	4.844840	-1.703021	0.887318
H	0.963748	-4.931994	-0.430568

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	1.732644
Cl2	C21	1.727729
F3	C17	1.357709
F4	C17	1.358934
F5	C22	1.352793
F6	C22	1.349965
O7	C13	1.435680
O7	C17	1.333206
N8	C12	1.441840
N8	N9	1.334040
N8	C20	1.332077
N9	C23	1.307773
N10	C23	1.345112
N10	C20	1.310649
C11	C12	1.532890
C11	C13	1.525745
C11	C14	1.508737
C11	H24	1.090954
C12	H25	1.089927
C12	H26	1.089589
C13	H28	1.093775
C13	H27	1.091406
C14	C16	1.394152
C14	C15	1.393096
C15	C18	1.387395
C16	C19	1.383440
C16	H29	1.082868
C17	C22	1.528578
C18	C21	1.383034
C18	H30	1.080983
C19	C21	1.384636
C19	H31	1.080638
C20	H32	1.078780
C22	H33	1.090819
C23	H34	1.078806

Solvation input


CPCM Dielectric	-0.03627941Eh
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	-2061.43164902	Eh
Nuclear Repulsion	2340.00280734	Eh
Electronic Energy	-4401.43445636	Eh
One Electron Energy	-7492.22872098	Eh
Two Electron Energy	3090.79426462	Eh
Potential Energy	-4117.30139729	Eh
Kinetic Energy	2055.86974827	Eh
Virial Ratio	2.00270538
Dispersion correction	-0.019125523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.80715	8.02519	-0.78197
y	-5.50755	7.17484	1.66728
z	8.58567	-6.95896	1.62671
μ [Debye]			6.24554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43164902	Eh
Final Single Point Energy	-2061.45077454
CPCM Dielectric	-0.03627941	Eh
Nuclear Repulsion	2340.00280734	Eh
Dispersion correction	-0.019125523	Eh

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