tetraconazole_CONF34_octanol

Title:	tetraconazole_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206130
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_CONF34_octanol
Cl	-1.454804	1.246422	-2.919361
Cl	-5.009735	2.788715	0.760046
F	3.772434	0.302606	1.784698
F	3.153350	-1.712149	1.316778
F	5.223277	0.429019	-0.533762
F	4.545742	-1.577282	-1.074185
O	2.562711	-0.054688	-0.057827
N	-0.686762	-2.016335	-0.010223
N	-2.021141	-2.018053	0.009492
N	-1.216071	-3.279482	1.673998
C	0.273048	0.210849	-0.600281
C	0.044590	-1.256947	-0.996834
C	1.310219	0.364182	0.503864
C	-1.026858	0.892339	-0.256962
C	-1.886212	1.371642	-1.244191
C	-1.455993	1.023571	1.060704
C	3.512209	-0.528386	0.747100
C	-3.107373	1.955203	-0.949152
C	-2.668718	1.603427	1.391655
C	-0.220555	-2.773043	0.988011
C	-3.487792	2.064182	0.376926
C	4.805799	-0.754810	-0.034453
C	-2.293575	-2.786551	1.032125
H	0.693811	0.693963	-1.486588
H	-0.515284	-1.309314	-1.928202
H	0.997817	-1.753198	-1.175575
H	1.387478	1.410070	0.806283
H	1.063270	-0.226166	1.389351
H	-0.839407	0.661205	1.872494
H	-3.747865	2.316931	-1.741418
H	-2.965183	1.685884	2.427946
H	0.830989	-2.934250	1.165066
H	5.590799	-1.186945	0.588086
H	-3.308936	-3.003971	1.325425

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	1.734355
Cl2	C21	1.728595
F3	C17	1.354575
F4	C17	1.361840
F5	C22	1.350944
F6	C22	1.350975
O7	C13	1.435160
O7	C17	1.331857
N8	C12	1.443935
N8	C20	1.336573
N8	N9	1.334526
N9	C23	1.307894
N10	C23	1.347589
N10	C20	1.310767
C11	C12	1.537489
C11	C13	1.522620
C11	C14	1.507333
C11	H24	1.093609
C12	H26	1.089429
C12	H25	1.087956
C13	H28	1.092512
C13	H27	1.091471
C14	C15	1.393859
C14	C16	1.391985
C15	C18	1.385217
C16	C19	1.384364
C16	H29	1.081892
C17	C22	1.528224
C18	C21	1.383863
C18	H30	1.081093
C19	C21	1.383059
C19	H31	1.081013
C20	H32	1.078462
C22	H33	1.091110
C23	H34	1.079006

Solvation input


CPCM Dielectric	-0.02606862Eh
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	-2061.44079874	Eh
Nuclear Repulsion	2334.81826439	Eh
Electronic Energy	-4396.25906313	Eh
One Electron Energy	-7481.22065042	Eh
Two Electron Energy	3084.96158729	Eh
Potential Energy	-4117.28749684	Eh
Kinetic Energy	2055.84669810	Eh
Virial Ratio	2.00272107
Dispersion correction	-0.019381993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.52387	8.84050	1.31663
y	-6.55134	6.99941	0.44806
z	4.54554	-4.33313	0.21242
μ [Debye]			3.57608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44079874	Eh
Final Single Point Energy	-2061.46018073
CPCM Dielectric	-0.02606862	Eh
Nuclear Repulsion	2334.81826439	Eh
Dispersion correction	-0.019381993	Eh

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