tetraconazole_CONF138_gas

Title:	tetraconazole_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206333
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_CONF138_gas
Cl	-0.880922	0.593673	-2.923206
Cl	-3.330914	3.388692	0.913625
F	3.661097	-0.797779	-0.673081
F	2.254279	0.809393	-0.977629
F	4.590152	1.674052	0.045310
F	4.404313	0.316256	1.745548
O	1.992862	-0.537513	0.790369
N	-1.660647	-2.811695	0.033180
N	-1.251155	-3.453111	1.132613
N	-3.420197	-2.917142	1.304950
C	0.151947	-1.261130	-0.700819
C	-0.743931	-2.470394	-1.022124
C	1.226344	-1.642467	0.318761
C	-0.689363	-0.079389	-0.295715
C	-1.209349	0.808113	-1.235038
C	-1.040048	0.139942	1.034170
C	2.869968	0.075031	-0.015205
C	-2.017471	1.876418	-0.878306
C	-1.850484	1.192006	1.420476
C	-2.956302	-2.491367	0.158428
C	-2.329717	2.062536	0.456308
C	3.712795	1.028223	0.835740
C	-2.339626	-3.496465	1.864088
H	0.652309	-1.031443	-1.643199
H	-1.332676	-2.245171	-1.911344
H	-0.137269	-3.348696	-1.248288
H	0.791802	-2.076881	1.216338
H	1.875400	-2.407813	-0.114562
H	-0.679670	-0.531601	1.802118
H	-2.395363	2.551333	-1.632809
H	-2.106924	1.330952	2.460929
H	-3.507921	-1.957522	-0.600336
H	3.081059	1.757282	1.349596
H	-2.354311	-3.969350	2.833537

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	1.733136
Cl2	C21	1.723434
F3	C17	1.349253
F4	C17	1.358168
F5	C22	1.345968
F6	C22	1.346419
O7	C13	1.425092
O7	C17	1.339207
N8	C12	1.438931
N8	C20	1.340529
N8	N9	1.337105
N9	C23	1.312137
N10	C23	1.347547
N10	C20	1.308050
C11	C12	1.538881
C11	C13	1.529474
C11	C14	1.506129
C11	H24	1.091420
C12	H26	1.091148
C12	H25	1.089981
C13	H28	1.093068
C13	H27	1.087744
C14	C15	1.392973
C14	C16	1.392724
C15	C18	1.386216
C16	C19	1.383068
C16	H29	1.081936
C17	C22	1.530699
C18	C21	1.383232
C18	H30	1.080550
C19	C21	1.384596
C19	H31	1.080560
C20	H32	1.079350
C22	H33	1.093007
C23	H34	1.078734

Total SCF energy

	Value	Units
Total Energy	-2061.41465027	Eh
Nuclear Repulsion	2387.63877945	Eh
Electronic Energy	-4449.05342973	Eh
One Electron Energy	-7586.97571589	Eh
Two Electron Energy	3137.92228616	Eh
Potential Energy	-4117.27614255	Eh
Kinetic Energy	2055.86149228	Eh
Virial Ratio	2.00270113
Dispersion correction	-0.020127615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.73524	13.40574	-0.32950
y	-18.22463	17.98936	-0.23527
z	4.90137	-5.27469	-0.37332
μ [Debye]			1.39980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41465027	Eh
Final Single Point Energy	-2061.43477789
Nuclear Repulsion	2387.63877945	Eh
Dispersion correction	-0.020127615	Eh

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