tetraconazole_CONF193_octanol

Title:	tetraconazole_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206184
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_CONF193_octanol
Cl	-1.296720	0.112605	-2.974849
Cl	-2.370676	3.695988	0.841626
F	3.894500	0.185930	-1.215063
F	2.114939	1.301929	-0.725718
F	2.574809	0.863561	1.967564
F	4.195434	1.861401	0.895952
O	2.245317	-0.848890	-0.127846
N	-1.391952	-2.897105	0.722490
N	-2.376789	-3.142040	-0.140368
N	-3.168997	-3.073747	1.952039
C	0.042675	-1.588384	-0.789215
C	-0.036829	-2.685548	0.272170
C	1.486084	-1.375142	-1.226197
C	-0.594168	-0.286022	-0.377014
C	-1.208467	0.557814	-1.300224
C	-0.537147	0.165754	0.938438
C	2.908708	0.297546	-0.285275
C	-1.759494	1.778529	-0.943615
C	-1.076416	1.378638	1.330128
C	-1.875843	-2.855040	1.964491
C	-1.687721	2.176391	0.379438
C	3.548757	0.684646	1.047652
C	-3.423139	-3.237599	0.640192
H	-0.471931	-1.973348	-1.672177
H	0.343934	-3.614311	-0.155475
H	0.568297	-2.469890	1.151660
H	1.941321	-2.324340	-1.514736
H	1.519032	-0.719282	-2.096944
H	-0.057170	-0.436286	1.696988
H	-2.233342	2.404881	-1.686527
H	-1.014299	1.691866	2.362794
H	-1.258991	-2.669239	2.829630
H	4.248601	-0.073321	1.401440
H	-4.407860	-3.440407	0.248929

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	1.735041
Cl2	C21	1.728936
F3	C17	1.359687
F4	C17	1.353826
F5	C22	1.351600
F6	C22	1.351280
O7	C13	1.435183
O7	C17	1.333862
N8	C12	1.443573
N8	C20	1.333599
N8	N9	1.332074
N9	C23	1.308913
N10	C23	1.346246
N10	C20	1.311577
C11	C12	1.528603
C11	C13	1.523107
C11	C14	1.507191
C11	H24	1.092080
C12	H25	1.091083
C12	H26	1.089123
C13	H27	1.091546
C13	H28	1.090614
C14	C15	1.393463
C14	C16	1.392037
C15	C18	1.385982
C16	C19	1.383951
C16	H29	1.080846
C17	C22	1.528464
C18	C21	1.383443
C18	H30	1.081095
C19	C21	1.383443
C19	H31	1.080911
C20	H32	1.078654
C22	H33	1.090624
C23	H34	1.078839

Solvation input


CPCM Dielectric	-0.02997894Eh
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	-2061.44180726	Eh
Nuclear Repulsion	2411.74589030	Eh
Electronic Energy	-4473.18769756	Eh
One Electron Energy	-7635.63864424	Eh
Two Electron Energy	3162.45094668	Eh
Potential Energy	-4117.30877284	Eh
Kinetic Energy	2055.86696558	Eh
Virial Ratio	2.00271167
Dispersion correction	-0.020154817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.69584	9.56632	1.87048
y	-21.86138	20.35438	-1.50700
z	4.45108	-4.22913	0.22194
μ [Debye]			6.13148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44180726	Eh
Final Single Point Energy	-2061.46196208
CPCM Dielectric	-0.02997894	Eh
Nuclear Repulsion	2411.7458903	Eh
Dispersion correction	-0.020154817	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License