tetraconazole_CONF235_octanol

Title:	tetraconazole_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433259
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_CONF235_octanol
Cl	-2.306854	0.574816	-2.562280
Cl	-2.256087	5.014850	0.409988
F	2.927742	-1.961341	0.187632
F	3.206646	-0.591315	-1.459054
F	3.156730	0.116323	1.977481
F	3.455281	1.504426	0.316812
O	1.458466	-0.305662	-0.101449
N	-0.851072	-3.016860	0.863564
N	-1.880696	-3.649647	0.296592
N	-0.236088	-5.094736	0.759037
C	-0.859100	-0.819927	-0.235520
C	-0.895653	-1.590973	1.088372
C	0.486037	-0.950774	-0.936246
C	-1.229295	0.632704	-0.064618
C	-1.877620	1.348308	-1.070585
C	-0.898368	1.336945	1.090700
C	2.734728	-0.667192	-0.189411
C	-2.200560	2.689833	-0.939556
C	-1.206942	2.676531	1.253899
C	0.123892	-3.889994	1.131102
C	-1.859447	3.343057	0.231437
C	3.600583	0.219254	0.705192
C	-1.469005	-4.890826	0.255412
H	-1.590669	-1.292702	-0.895194
H	-0.058213	-1.340368	1.738150
H	-1.810888	-1.361898	1.633662
H	0.730266	-2.002684	-1.101351
H	0.459946	-0.459237	-1.910040
H	-0.385342	0.835903	1.900187
H	-2.707065	3.212783	-1.738913
H	-0.934192	3.189609	2.165512
H	1.056254	-3.609981	1.595955
H	4.654543	-0.059450	0.661039
H	-2.082939	-5.680958	-0.148683

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	1.734268
Cl2	C21	1.727453
F3	C17	1.361704
F4	C17	1.356635
F5	C22	1.351414
F6	C22	1.350414
O7	C17	1.329393
O7	C13	1.434808
N8	C20	1.335850
N8	C12	1.444188
N8	N9	1.334917
N9	C23	1.308324
N10	C20	1.311267
N10	C23	1.347331
C11	C14	1.508771
C11	H24	1.092648
C11	C12	1.532494
C11	C13	1.522344
C12	H26	1.089712
C12	H25	1.089183
C13	H27	1.092439
C13	H28	1.091130
C14	C15	1.394412
C14	C16	1.392921
C15	C18	1.386055
C16	C19	1.384320
C16	H29	1.081438
C17	C22	1.528334
C18	H30	1.081201
C18	C21	1.383577
C19	H31	1.081055
C19	C21	1.383997
C20	H32	1.078793
C22	H33	1.091081
C23	H34	1.079128

Solvation input


CPCM Dielectric	-0.02544410Eh
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	-2061.44297604	Eh
Nuclear Repulsion	2344.10481688	Eh
Electronic Energy	-4405.54779291	Eh
One Electron Energy	-7499.72568589	Eh
Two Electron Energy	3094.17789298	Eh
Potential Energy	-4117.28536462	Eh
Kinetic Energy	2055.84238858	Eh
Virial Ratio	2.00272423
Dispersion correction	-0.018445359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.10693	8.75432	0.64740
y	-14.69898	15.25948	0.56051
z	5.60738	-5.03571	0.57167
μ [Debye]			2.61707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44297604	Eh
Final Single Point Energy	-2061.46142139
CPCM Dielectric	-0.0254441	Eh
Nuclear Repulsion	2344.10481688	Eh
Dispersion correction	-0.018445359	Eh

Report data

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