tetraconazole_CONF350_octanol

Title:	tetraconazole_CONF350_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206126
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_CONF350_octanol
Cl	-1.756462	0.362833	-2.889743
Cl	-4.219324	4.592120	-0.752906
F	3.367506	-0.322920	-1.240241
F	3.568830	0.528300	0.731837
F	3.625720	-1.964983	1.847858
F	5.128215	-1.665026	0.292404
O	1.769830	-0.712182	0.266438
N	-0.397131	-2.296434	1.129392
N	-0.572100	-3.149049	0.119997
N	0.820706	-4.014077	1.643065
C	-0.525453	-0.129011	-0.066946
C	-1.011825	-0.990478	1.108216
C	0.890774	0.407558	0.103012
C	-1.452299	1.045021	-0.268733
C	-2.052568	1.342543	-1.490928
C	-1.733963	1.901015	0.795142
C	3.077806	-0.545618	0.067876
C	-2.903639	2.426173	-1.651453
C	-2.575709	2.991598	0.667160
C	0.438493	-2.819482	2.026686
C	-3.158140	3.241664	-0.563594
C	3.804086	-1.813994	0.516837
C	0.175577	-4.164433	0.469850
H	-0.546320	-0.757206	-0.958721
H	-0.805905	-0.519243	2.069251
H	-2.091365	-1.124600	1.035626
H	1.162695	0.997442	-0.775750
H	0.958090	1.053233	0.982356
H	-1.286292	1.717906	1.763991
H	-3.358020	2.627429	-2.611637
H	-2.770289	3.631355	1.516495
H	0.730523	-2.303001	2.927264
H	3.443817	-2.701403	-0.004639
H	0.252937	-5.050763	-0.140925

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	1.733261
Cl2	C21	1.727913
F3	C17	1.358194
F4	C17	1.354713
F5	C22	1.351380
F6	C22	1.351251
O7	C13	1.432922
O7	C17	1.333406
N8	C12	1.443544
N8	C20	1.333035
N8	N9	1.332833
N9	C23	1.308596
N10	C23	1.347305
N10	C20	1.311606
C11	C12	1.536128
C11	C13	1.523972
C11	C14	1.509342
C11	H24	1.091021
C12	H26	1.090259
C12	H25	1.089979
C13	H28	1.093011
C13	H27	1.092761
C14	C16	1.394235
C14	C15	1.393773
C15	C18	1.387207
C16	C19	1.383578
C16	H29	1.082870
C17	C22	1.528995
C18	C21	1.383197
C18	H30	1.081166
C19	C21	1.384382
C19	H31	1.080981
C20	H32	1.078459
C22	H33	1.090516
C23	H34	1.079172

Solvation input


CPCM Dielectric	-0.02825726Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44025460	Eh
Nuclear Repulsion	2318.85265160	Eh
Electronic Energy	-4380.29290620	Eh
One Electron Energy	-7449.27826342	Eh
Two Electron Energy	3068.98535722	Eh
Potential Energy	-4117.28879762	Eh
Kinetic Energy	2055.84854302	Eh
Virial Ratio	2.00271990
Dispersion correction	-0.018595245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.78752	9.48653	-1.30099
y	-5.80829	7.14865	1.34037
z	9.12830	-8.29799	0.83031
μ [Debye]			5.19584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4402546	Eh
Final Single Point Energy	-2061.45884985
CPCM Dielectric	-0.02825726	Eh
Nuclear Repulsion	2318.8526516	Eh
Dispersion correction	-0.018595245	Eh

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