tetraconazole_CONF119_octanol

Title:	tetraconazole_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433286
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_CONF119_octanol
Cl	-1.802079	0.141408	-2.905168
Cl	-3.248008	3.698228	0.809661
F	4.028087	-1.195346	-0.368987
F	3.845555	0.713234	-1.362158
F	3.616832	-0.022544	2.060761
F	3.379839	1.923954	1.096632
O	2.102197	-0.075267	-0.214829
N	-1.098714	-2.659214	0.763888
N	-1.906415	-3.293568	-0.085386
N	-2.860787	-3.137630	1.933061
C	0.034068	-1.115276	-0.774705
C	0.183984	-2.157869	0.333164
C	1.397136	-0.694548	-1.299050
C	-0.799559	0.078386	-0.375244
C	-1.656006	0.712833	-1.274015
C	-0.716751	0.629245	0.901801
C	3.428121	0.020078	-0.272404
C	-2.413257	1.821161	-0.926266
C	-1.457779	1.734755	1.281980
C	-1.679677	-2.568208	1.961443
C	-2.307001	2.320317	0.359273
C	3.963918	0.711986	0.979965
C	-2.949183	-3.562246	0.658309
H	-0.449231	-1.621778	-1.612654
H	0.776776	-2.993518	-0.041408
H	0.698778	-1.773504	1.211874
H	1.932519	-1.570227	-1.672708
H	1.285483	0.014009	-2.121809
H	-0.053503	0.194794	1.637350
H	-3.071113	2.284392	-1.648503
H	-1.367253	2.130378	2.284040
H	-1.210251	-2.093207	2.809097
H	5.048551	0.828809	0.950203
H	-3.806375	-4.088587	0.267278

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	1.734510
Cl2	C21	1.728289
F3	C17	1.358876
F4	C17	1.357306
F5	C22	1.352081
F6	C22	1.350417
O7	C13	1.433930
O7	C17	1.330594
N8	C20	1.334143
N8	N9	1.332686
N8	C12	1.442978
N9	C23	1.308677
N10	C20	1.311514
N10	C23	1.346516
C11	H24	1.091916
C11	C13	1.519837
C11	C12	1.528675
C11	C14	1.509746
C12	H26	1.088522
C12	H25	1.090878
C13	H27	1.092277
C13	H28	1.091536
C14	C15	1.394207
C14	C16	1.393250
C15	C18	1.386632
C16	C19	1.384128
C16	H29	1.081516
C17	C22	1.527823
C18	C21	1.383133
C18	H30	1.081196
C19	H31	1.081128
C19	C21	1.383997
C20	H32	1.079122
C22	H33	1.091312
C23	H34	1.079221

Solvation input


CPCM Dielectric	-0.02766628Eh
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	-2061.44346073	Eh
Nuclear Repulsion	2350.76014648	Eh
Electronic Energy	-4412.20360721	Eh
One Electron Energy	-7513.35740955	Eh
Two Electron Energy	3101.15380233	Eh
Potential Energy	-4117.30269350	Eh
Kinetic Energy	2055.85923277	Eh
Virial Ratio	2.00271625
Dispersion correction	-0.018682825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.14986	9.10780	1.95794
y	-14.68112	14.66665	-0.01447
z	3.36633	-3.44579	-0.07946
μ [Debye]			4.98092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44346073	Eh
Final Single Point Energy	-2061.46214355
CPCM Dielectric	-0.02766628	Eh
Nuclear Repulsion	2350.76014648	Eh
Dispersion correction	-0.018682825	Eh

Report data

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