tetraconazole_CONF582_water

Title:	tetraconazole_CONF582_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205882
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_CONF582_water
Cl	-0.475700	0.533107	-2.595552
Cl	-1.402989	4.831520	0.430004
F	1.758931	0.850802	1.251860
F	3.136869	-0.801796	1.373219
F	4.160261	1.369041	0.130215
F	2.537520	1.352625	-1.331604
O	1.503244	-0.879257	-0.145883
N	-1.911673	-3.329276	0.515602
N	-1.984958	-3.910915	-0.683077
N	-1.564480	-5.438281	0.908019
C	-0.874654	-1.158542	-0.014732
C	-2.023431	-1.896929	0.674774
C	0.471290	-1.549943	0.589685
C	-1.060304	0.335532	0.058723
C	-0.861456	1.175743	-1.033753
C	-1.367432	0.945394	1.272981
C	2.369453	-0.096334	0.500675
C	-0.964679	2.555565	-0.933990
C	-1.481976	2.317034	1.406805
C	-1.654409	-4.246177	1.446820
C	-1.275082	3.112118	0.292673
C	3.286037	0.570474	-0.523675
C	-1.772990	-5.168997	-0.392580
H	-0.876150	-1.472237	-1.059628
H	-2.052034	-1.704205	1.746286
H	-2.975262	-1.570066	0.258602
H	0.502051	-1.309789	1.654959
H	0.652883	-2.620287	0.486468
H	-1.509682	0.339269	2.158515
H	-0.804049	3.180880	-1.800919
H	-1.720863	2.753304	2.366310
H	-1.550212	-4.004684	2.493092
H	3.833127	-0.158695	-1.121411
H	-1.772573	-5.928328	-1.158686

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	1.732341
Cl2	C21	1.729614
F3	C17	1.354283
F4	C17	1.359388
F5	C22	1.352608
F6	C22	1.350847
O7	C13	1.433809
O7	C17	1.334662
N8	C12	1.445491
N8	N9	1.334356
N8	C20	1.331938
N9	C23	1.308468
N10	C23	1.344451
N10	C20	1.311299
C11	C12	1.529811
C11	C13	1.526460
C11	C14	1.507355
C11	H24	1.090969
C12	H25	1.089082
C12	H26	1.089046
C13	H27	1.092442
C13	H28	1.090535
C14	C16	1.393084
C14	C15	1.392479
C15	C18	1.387269
C16	C19	1.382905
C16	H29	1.082494
C17	C22	1.527760
C18	C21	1.382318
C18	H30	1.080919
C19	C21	1.384288
C19	H31	1.080763
C20	H32	1.078824
C22	H33	1.090084
C23	H34	1.078658

Solvation input


CPCM Dielectric	-0.03516540Eh
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	-2061.43074398	Eh
Nuclear Repulsion	2390.84365848	Eh
Electronic Energy	-4452.27440246	Eh
One Electron Energy	-7593.71060094	Eh
Two Electron Energy	3141.43619849	Eh
Potential Energy	-4117.31814747	Eh
Kinetic Energy	2055.88740349	Eh
Virial Ratio	2.00269632
Dispersion correction	-0.019328664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.05616	15.40858	-0.64758
y	-21.58642	21.30202	-0.28440
z	7.19218	-5.94200	1.25018
μ [Debye]			3.65098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43074398	Eh
Final Single Point Energy	-2061.45007265
CPCM Dielectric	-0.0351654	Eh
Nuclear Repulsion	2390.84365848	Eh
Dispersion correction	-0.019328664	Eh

Report data

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