tetraconazole_CONF197_octanol

Title:	tetraconazole_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206181
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_CONF197_octanol
Cl	-1.605862	-0.368355	-2.487147
Cl	-4.725299	3.269488	-0.133558
F	4.097231	1.385071	-0.366775
F	3.855972	0.753620	1.683155
F	4.819200	-1.169408	-1.086331
F	4.547714	-1.821573	0.981524
O	2.574715	-0.177591	0.107741
N	-0.998119	-2.136039	0.980054
N	-0.874740	-3.148764	0.121015
N	-2.959134	-3.060672	0.930852
C	0.202463	-0.206801	0.058033
C	0.094258	-1.220148	1.202917
C	1.430502	0.681157	0.206555
C	-1.036559	0.651069	-0.024849
C	-1.903367	0.646573	-1.115588
C	-1.366749	1.492731	1.036978
C	3.778528	0.312621	0.401093
C	-3.037711	1.445156	-1.160058
C	-2.489280	2.300464	1.023801
C	-2.246884	-2.088804	1.449080
C	-3.317800	2.268815	-0.085326
C	4.847901	-0.760346	0.200825
C	-2.072058	-3.675751	0.125287
H	0.319309	-0.769573	-0.869861
H	1.008033	-1.805706	1.289478
H	-0.067347	-0.724466	2.160200
H	1.447541	1.421035	-0.595646
H	1.427011	1.209129	1.162791
H	-0.732317	1.524414	1.914349
H	-3.690279	1.420282	-2.021697
H	-2.710017	2.939963	1.866924
H	-2.581895	-1.349442	2.159936
H	5.846195	-0.395239	0.446723
H	-2.313629	-4.543276	-0.469071

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	1.731982
Cl2	C21	1.727636
F3	C17	1.356961
F4	C17	1.357999
F5	C22	1.350898
F6	C22	1.351224
O7	C13	1.434028
O7	C17	1.332490
N8	C12	1.442848
N8	C20	1.334777
N8	N9	1.333710
N9	C23	1.308168
N10	C23	1.346908
N10	C20	1.311636
C11	C12	1.532756
C11	C13	1.522698
C11	C14	1.509300
C11	H24	1.091491
C12	H26	1.090049
C12	H25	1.088740
C13	H28	1.092316
C13	H27	1.091438
C14	C16	1.394596
C14	C15	1.393229
C15	C18	1.387966
C16	C19	1.382997
C16	H29	1.083184
C17	C22	1.528046
C18	C21	1.382719
C18	H30	1.081150
C19	C21	1.384778
C19	H31	1.080990
C20	H32	1.078983
C22	H33	1.091036
C23	H34	1.078989

Solvation input


CPCM Dielectric	-0.03002650Eh
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	-2061.44313426	Eh
Nuclear Repulsion	2310.06241280	Eh
Electronic Energy	-4371.50554706	Eh
One Electron Energy	-7431.90580916	Eh
Two Electron Energy	3060.40026210	Eh
Potential Energy	-4117.29623191	Eh
Kinetic Energy	2055.85309764	Eh
Virial Ratio	2.00271908
Dispersion correction	-0.018458172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.35879	10.36871	1.00992
y	-4.03194	5.89468	1.86274
z	8.93919	-7.55489	1.38431
μ [Debye]			6.43333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44313426	Eh
Final Single Point Energy	-2061.46159243
CPCM Dielectric	-0.0300265	Eh
Nuclear Repulsion	2310.0624128	Eh
Dispersion correction	-0.018458172	Eh

Report data

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