flusilazole_CONF20_gas

Title:	flusilazole_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209162
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF20_gas
Si	-0.009919	0.443367	1.433002
F	5.075795	-0.511151	-1.576402
F	-4.077743	-3.696896	-0.011150
N	-0.671649	2.464535	-0.413773
N	-1.835262	2.253877	-1.031227
N	-0.263384	2.834453	-2.517273
C	-0.530459	2.233967	1.005665
C	1.585957	0.099572	0.515841
C	-1.304565	-0.801792	0.913527
C	0.271200	0.383388	3.291380
C	1.565628	-0.218381	-0.845312
C	-2.632228	-0.466087	0.644714
C	2.829940	0.201597	1.140565
C	-0.947416	-2.151562	0.849685
C	2.734708	-0.422149	-1.560762
C	-3.573505	-1.435047	0.331489
C	4.012873	-0.003505	0.446585
C	-1.871744	-3.135810	0.540148
C	0.259153	2.803477	-1.315005
C	3.942631	-0.311564	-0.898298
C	-3.176454	-2.756638	0.287592
C	-1.544186	2.488807	-2.289882
H	-1.466194	2.521419	1.486371
H	0.232747	2.914567	1.390225
H	0.988425	1.130918	3.634638
H	-0.662141	0.555158	3.829066
H	0.641843	-0.595716	3.598051
H	0.619859	-0.315973	-1.365638
H	-2.946949	0.568653	0.645465
H	2.891322	0.438819	2.196057
H	0.078003	-2.451166	1.035372
H	2.711443	-0.662762	-2.615032
H	-4.599408	-1.167977	0.116347
H	4.973526	0.071073	0.938390
H	-1.587742	-4.178380	0.490687
H	1.285274	3.013516	-1.055367
H	-2.287573	2.414610	-3.067913

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	C7	1.913067
Si1	C10	1.880477
Si1	C8	1.872485
Si1	C9	1.869862
F2	C20	1.335560
F3	C21	1.336284
N4	C7	1.444957
N4	C19	1.339214
N4	N5	1.334025
N5	C22	1.313061
N6	C22	1.345969
N6	C19	1.311279
C7	H24	1.092514
C7	H23	1.090553
C8	C11	1.397943
C8	C13	1.395773
C9	C14	1.397680
C9	C12	1.395581
C10	H25	1.091347
C10	H27	1.090902
C10	H26	1.090750
C11	C15	1.385690
C11	H28	1.083855
C12	C16	1.386721
C12	H29	1.081544
C13	C17	1.386725
C13	H30	1.083561
C14	C18	1.385258
C14	H31	1.084309
C15	C20	1.382087
C15	H32	1.081629
C16	C21	1.380644
C16	H33	1.081707
C17	C20	1.381501
C17	H34	1.081799
C18	C21	1.381964
C18	H35	1.081691
C19	H36	1.079098
C22	H37	1.078639

Total SCF energy

	Value	Units
Total Energy	-1272.27930961	Eh
Nuclear Repulsion	1885.24757445	Eh
Electronic Energy	-3157.52688407	Eh
One Electron Energy	-5488.45493293	Eh
Two Electron Energy	2330.92804886	Eh
Potential Energy	-2539.96217420	Eh
Kinetic Energy	1267.68286458	Eh
Virial Ratio	2.00362586
Dispersion correction	-0.019066173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12998	0.54736	0.41738
y	7.88363	-7.73585	0.14777
z	11.82544	-10.32573	1.49971
μ [Debye]			3.97462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27930961	Eh
Final Single Point Energy	-1272.29837578
Nuclear Repulsion	1885.24757445	Eh
Dispersion correction	-0.019066173	Eh

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