tetraconazole_CONF52_octanol

Title:	tetraconazole_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433207
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_CONF52_octanol
Cl	-0.960641	1.223692	-2.736664
Cl	-4.946849	2.840158	0.429912
F	3.318766	0.809339	-0.389425
F	3.837009	0.465939	1.676398
F	5.704452	-0.424459	-0.071107
F	4.230563	-1.702879	-1.052558
O	2.329369	-0.866946	0.713434
N	-0.976330	-2.319555	0.137694
N	-0.529211	-2.864672	1.272059
N	-2.743417	-3.136827	1.096110
C	0.228960	-0.182486	-0.272756
C	-0.098801	-1.604996	-0.755974
C	1.107864	-0.155628	0.974098
C	-1.041241	0.609073	-0.086553
C	-1.664249	1.259846	-1.152420
C	-1.689633	0.669790	1.145472
C	3.454012	-0.170833	0.539387
C	-2.858308	1.947660	-1.009006
C	-2.883296	1.349235	1.322580
C	-2.298557	-2.483791	0.049937
C	-3.458430	1.985948	0.237632
C	4.568825	-1.130393	0.123278
C	-1.621451	-3.342834	1.812424
H	0.805818	0.274920	-1.079151
H	-0.590547	-1.554749	-1.726467
H	0.810699	-2.188138	-0.891885
H	1.296718	0.875910	1.277556
H	0.655356	-0.668449	1.819908
H	-1.264572	0.175177	2.008579
H	-3.310788	2.442333	-1.857113
H	-3.354212	1.372825	2.295372
H	-2.881833	-2.124157	-0.783577
H	4.743620	-1.904922	0.871105
H	-1.608631	-3.865330	2.756359

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	1.733840
Cl2	C21	1.726858
F3	C17	1.357100
F4	C17	1.358293
F5	C22	1.351213
F6	C22	1.350834
O7	C17	1.334049
O7	C13	1.437356
N8	C20	1.335275
N8	C12	1.441976
N8	N9	1.335609
N9	C23	1.309054
N10	C23	1.346979
N10	C20	1.311043
C11	H24	1.091906
C11	C13	1.525726
C11	C12	1.537681
C11	C14	1.508194
C12	H25	1.089126
C12	H26	1.088906
C13	H27	1.091707
C13	H28	1.087724
C14	C16	1.393551
C14	C15	1.395606
C15	C18	1.385436
C16	C19	1.384862
C16	H29	1.081791
C17	C22	1.528630
C18	C21	1.384095
C18	H30	1.081076
C19	C21	1.383219
C19	H31	1.081038
C20	H32	1.079024
C22	H33	1.090731
C23	H34	1.078972

Solvation input


CPCM Dielectric	-0.02544142Eh
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	-2061.44167873	Eh
Nuclear Repulsion	2331.73377354	Eh
Electronic Energy	-4393.17545227	Eh
One Electron Energy	-7475.01241755	Eh
Two Electron Energy	3081.83696527	Eh
Potential Energy	-4117.28768545	Eh
Kinetic Energy	2055.84600671	Eh
Virial Ratio	2.00272183
Dispersion correction	-0.019256738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.18724	12.06103	-0.12622
y	-11.18180	11.27683	0.09503
z	7.28757	-7.22818	0.05939
μ [Debye]			0.42903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44167873	Eh
Final Single Point Energy	-2061.46093547
CPCM Dielectric	-0.02544142	Eh
Nuclear Repulsion	2331.73377354	Eh
Dispersion correction	-0.019256738	Eh

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