tetraconazole_CONF521_octanol

Title:	tetraconazole_CONF521_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206082
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_CONF521_octanol
Cl	-2.072566	0.180993	-2.920993
Cl	-3.427911	3.579745	0.969721
F	3.617483	-1.321432	-0.087088
F	4.199430	0.324020	-1.356735
F	5.168509	0.460106	1.190770
F	3.133641	0.440393	1.986921
O	2.131781	0.291015	-0.517024
N	-0.936256	-2.453522	0.589508
N	-1.908846	-2.890122	-0.209673
N	-2.577160	-2.922682	1.926440
C	0.097192	-0.905369	-1.005423
C	0.319667	-1.987101	0.052826
C	1.419599	-0.397054	-1.557918
C	-0.784930	0.219263	-0.521110
C	-1.795758	0.763705	-1.311204
C	-0.613492	0.776118	0.745192
C	3.413639	0.004626	-0.296797
C	-2.612438	1.793934	-0.868981
C	-1.410623	1.804089	1.217222
C	-1.347118	-2.472707	1.858100
C	-2.411213	2.302493	0.401123
C	3.888627	0.795793	0.921329
C	-2.871978	-3.160281	0.634418
H	-0.389040	-1.395455	-1.850541
H	0.851463	-2.826803	-0.396715
H	0.917020	-1.639947	0.894238
H	1.995737	-1.230779	-1.963518
H	1.244530	0.310604	-2.368839
H	0.167779	0.409144	1.396967
H	-3.390950	2.188864	-1.506701
H	-1.247681	2.206226	2.207337
H	-0.726138	-2.159512	2.682817
H	3.816414	1.872601	0.765746
H	-3.824469	-3.546134	0.305992

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	1.734242
Cl2	C21	1.728685
F3	C17	1.357925
F4	C17	1.357552
F5	C22	1.350327
F6	C22	1.353440
O7	C13	1.436698
O7	C17	1.331795
N8	C12	1.443232
N8	C20	1.333605
N8	N9	1.332382
N9	C23	1.308854
N10	C23	1.346362
N10	C20	1.311545
C11	C12	1.529552
C11	C13	1.520656
C11	C14	1.509137
C11	H24	1.091252
C12	H25	1.090868
C12	H26	1.088724
C13	H27	1.091579
C13	H28	1.090423
C14	C16	1.393915
C14	C15	1.393714
C15	C18	1.387047
C16	C19	1.383819
C16	H29	1.081603
C17	C22	1.528198
C18	C21	1.382855
C18	H30	1.081082
C19	C21	1.384054
C19	H31	1.081014
C20	H32	1.078826
C22	H33	1.090384
C23	H34	1.078881

Solvation input


CPCM Dielectric	-0.02755010Eh
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	-2061.44214821	Eh
Nuclear Repulsion	2358.68339488	Eh
Electronic Energy	-4420.12554309	Eh
One Electron Energy	-7528.91905976	Eh
Two Electron Energy	3108.79351667	Eh
Potential Energy	-4117.30334131	Eh
Kinetic Energy	2055.86119309	Eh
Virial Ratio	2.00271466
Dispersion correction	-0.019494990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.22972	9.49910	1.26938
y	-10.54624	11.18718	0.64095
z	1.26781	-1.74317	-0.47536
μ [Debye]			3.81110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44214821	Eh
Final Single Point Energy	-2061.4616432
CPCM Dielectric	-0.0275501	Eh
Nuclear Repulsion	2358.68339488	Eh
Dispersion correction	-0.019494990	Eh

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