tetraconazole_CONF164_octanol

Title:	tetraconazole_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206194
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_CONF164_octanol
Cl	-1.285845	0.942872	-3.094639
Cl	-2.652768	3.540944	1.369793
F	2.363075	-0.105407	1.487140
F	3.897563	-1.214824	0.456039
F	4.530979	1.384860	0.998278
F	2.819240	2.067597	-0.175761
O	2.133485	-0.491491	-0.704704
N	-1.598171	-2.800568	-0.107921
N	-0.876167	-3.454781	0.804489
N	-2.933515	-3.047290	1.584244
C	-0.048828	-1.223274	-1.265178
C	-1.031137	-2.396468	-1.370650
C	1.263167	-1.627782	-0.607150
C	-0.691735	-0.022374	-0.618716
C	-1.274631	1.002945	-1.360448
C	-0.765429	0.091144	0.767883
C	2.981699	-0.224520	0.286413
C	-1.876984	2.101619	-0.766133
C	-1.364720	1.169366	1.393581
C	-2.819546	-2.558450	0.372493
C	-1.910998	2.174542	0.614593
C	3.722178	1.072530	-0.038612
C	-1.717457	-3.581648	1.799993
H	0.197162	-0.981297	-2.301119
H	-1.857647	-2.117239	-2.023806
H	-0.541520	-3.259430	-1.823015
H	1.137329	-1.954413	0.424234
H	1.706657	-2.457590	-1.161377
H	-0.344899	-0.681339	1.396890
H	-2.309872	2.884566	-1.372956
H	-1.397892	1.219539	2.472640
H	-3.579444	-2.038352	-0.189673
H	4.316799	0.991328	-0.949060
H	-1.443325	-4.082849	2.714823

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	1.735267
Cl2	C21	1.728469
F3	C17	1.355961
F4	C17	1.359515
F5	C22	1.351610
F6	C22	1.350654
O7	C13	1.434618
O7	C17	1.331561
N8	C12	1.441981
N8	N9	1.334832
N8	C20	1.334607
N9	C23	1.309539
N10	C23	1.345691
N10	C20	1.311600
C11	C12	1.533766
C11	C13	1.522484
C11	C14	1.507781
C11	H24	1.091896
C12	H26	1.090441
C12	H25	1.089817
C13	H28	1.091985
C13	H27	1.089163
C14	C15	1.393274
C14	C16	1.393188
C15	C18	1.386767
C16	C19	1.383188
C16	H29	1.081307
C17	C22	1.528492
C18	C21	1.383069
C18	H30	1.081033
C19	C21	1.384060
C19	H31	1.080734
C20	H32	1.078878
C22	H33	1.090451
C23	H34	1.078548

Solvation input


CPCM Dielectric	-0.02672745Eh
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	-2061.44186218	Eh
Nuclear Repulsion	2390.86777172	Eh
Electronic Energy	-4452.30963390	Eh
One Electron Energy	-7593.90608571	Eh
Two Electron Energy	3141.59645181	Eh
Potential Energy	-4117.30859977	Eh
Kinetic Energy	2055.86673758	Eh
Virial Ratio	2.00271181
Dispersion correction	-0.019805302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.25622	11.29451	0.03829
y	-19.76243	18.89668	-0.86575
z	-2.88081	0.86050	-2.02032
μ [Debye]			5.58771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44186218	Eh
Final Single Point Energy	-2061.46166749
CPCM Dielectric	-0.02672745	Eh
Nuclear Repulsion	2390.86777172	Eh
Dispersion correction	-0.019805302	Eh

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