tetraconazole_CONF13_gas

Title:	tetraconazole_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206335
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_CONF13_gas
Cl	-1.153799	0.723725	-2.882139
Cl	-3.156351	3.405719	1.281361
F	4.070808	-1.200148	-0.380671
F	2.845171	0.106329	-1.579829
F	4.256357	0.745800	1.567464
F	3.023105	2.068362	0.339322
O	2.110026	-0.518440	0.441461
N	-1.623652	-2.741179	-0.015680
N	-1.120549	-3.442962	1.005219
N	-3.251768	-2.884498	1.417220
C	0.133484	-1.179684	-0.846470
C	-0.808442	-2.360920	-1.138982
C	1.291722	-1.619207	0.046938
C	-0.653287	-0.011078	-0.310806
C	-1.285201	0.894324	-1.160828
C	-0.847066	0.174965	1.055544
C	3.170044	-0.188014	-0.292527
C	-2.051882	1.947493	-0.687173
C	-1.611878	1.211521	1.558802
C	-2.894142	-2.407916	0.252546
C	-2.206585	2.099678	0.678810
C	3.877011	1.029032	0.307282
C	-2.132317	-3.505895	1.838483
H	0.551955	-0.902382	-1.815366
H	-1.476830	-2.085741	-1.954557
H	-0.242259	-3.235155	-1.464196
H	0.942155	-2.071368	0.972993
H	1.873708	-2.386728	-0.470137
H	-0.394264	-0.508964	1.760639
H	-2.519862	2.636223	-1.375921
H	-1.742322	1.326088	2.625255
H	-3.506608	-1.827786	-0.421099
H	4.756835	1.300462	-0.283156
H	-2.061690	-4.026608	2.780643

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	1.734728
Cl2	C21	1.723620
F3	C17	1.357778
F4	C17	1.359900
F5	C22	1.346173
F6	C22	1.345507
O7	C13	1.427220
O7	C17	1.330999
N8	C12	1.439087
N8	C20	1.340580
N8	N9	1.337104
N9	C23	1.312236
N10	C23	1.347875
N10	C20	1.308240
C11	C12	1.538865
C11	C13	1.527375
C11	C14	1.507178
C11	H24	1.091226
C12	H26	1.091153
C12	H25	1.089784
C13	H28	1.093235
C13	H27	1.088221
C14	C15	1.393415
C14	C16	1.392507
C15	C18	1.386115
C16	C19	1.382987
C16	H29	1.081641
C17	C22	1.529959
C18	C21	1.383113
C18	H30	1.080615
C19	C21	1.384516
C19	H31	1.080492
C20	H32	1.079566
C22	H33	1.093792
C23	H34	1.078794

Total SCF energy

	Value	Units
Total Energy	-2061.41513649	Eh
Nuclear Repulsion	2386.21247106	Eh
Electronic Energy	-4447.62760755	Eh
One Electron Energy	-7584.43297318	Eh
Two Electron Energy	3136.80536563	Eh
Potential Energy	-4117.26976766	Eh
Kinetic Energy	2055.85463117	Eh
Virial Ratio	2.00270472
Dispersion correction	-0.019830494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.85134	11.20614	0.35480
y	-18.08653	17.78323	-0.30330
z	2.56199	-3.46600	-0.90402
μ [Debye]			2.58604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41513649	Eh
Final Single Point Energy	-2061.43496698
Nuclear Repulsion	2386.21247106	Eh
Dispersion correction	-0.019830494	Eh

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