tetraconazole_CONF6_gas

Title:	tetraconazole_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206243
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_CONF6_gas
Cl	-1.052193	0.701666	-2.938621
Cl	-3.229832	3.422741	1.109596
F	4.187809	-1.172036	-0.090511
F	3.076934	-0.043423	-1.553323
F	4.215756	1.011084	1.592859
F	3.090693	2.152102	0.106892
O	2.165602	-0.404356	0.459000
N	-1.533762	-2.695736	-0.018987
N	-1.043199	-3.346095	1.040930
N	-3.202746	-2.843489	1.365484
C	0.223210	-1.126178	-0.829006
C	-0.693503	-2.325491	-1.127157
C	1.362503	-1.530041	0.103341
C	-0.598530	0.038838	-0.338891
C	-1.231412	0.908000	-1.225274
C	-0.827844	0.254005	1.017472
C	3.287422	-0.163655	-0.215008
C	-2.037514	1.950415	-0.796029
C	-1.630937	1.281824	1.476936
C	-2.821740	-2.394469	0.197357
C	-2.229784	2.130513	0.561791
C	3.943625	1.126388	0.280014
C	-2.079612	-3.414984	1.842694
H	0.668068	-0.858635	-1.789201
H	-1.344224	-2.073993	-1.964426
H	-0.107131	-3.197104	-1.422603
H	0.997964	-1.947782	1.039635
H	1.955486	-2.314805	-0.373631
H	-0.373388	-0.399323	1.749816
H	-2.506734	2.609281	-1.512471
H	-1.788780	1.419305	2.536925
H	-3.429580	-1.857784	-0.515040
H	4.869682	1.329158	-0.264587
H	-2.022985	-3.900617	2.804277

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	1.735008
Cl2	C21	1.723380
F3	C17	1.357582
F4	C17	1.360091
F5	C22	1.345701
F6	C22	1.345196
O7	C13	1.427805
O7	C17	1.330678
N8	C12	1.439152
N8	C20	1.340319
N8	N9	1.336803
N9	C23	1.312144
N10	C23	1.347504
N10	C20	1.308169
C11	C12	1.538703
C11	C13	1.526553
C11	C14	1.507558
C11	H24	1.091537
C12	H26	1.091251
C12	H25	1.089820
C13	H28	1.093154
C13	H27	1.088137
C14	C15	1.393434
C14	C16	1.392337
C15	C18	1.385886
C16	C19	1.382924
C16	H29	1.081525
C17	C22	1.529660
C18	C21	1.383141
C18	H30	1.080537
C19	C21	1.384334
C19	H31	1.080459
C20	H32	1.079356
C22	H33	1.093292
C23	H34	1.078744

Total SCF energy

	Value	Units
Total Energy	-2061.41532547	Eh
Nuclear Repulsion	2382.32338459	Eh
Electronic Energy	-4443.73871007	Eh
One Electron Energy	-7576.65377868	Eh
Two Electron Energy	3132.91506861	Eh
Potential Energy	-4117.27880956	Eh
Kinetic Energy	2055.86348408	Eh
Virial Ratio	2.00270049
Dispersion correction	-0.019737982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.76695	11.14855	0.38161
y	-17.91490	17.58127	-0.33363
z	2.81435	-3.68553	-0.87118
μ [Debye]			2.56191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41532547	Eh
Final Single Point Energy	-2061.43506346
Nuclear Repulsion	2382.32338459	Eh
Dispersion correction	-0.019737982	Eh

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