flusilazole_CONF65_gas

Title:	flusilazole_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209137
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_CONF65_gas
Si	0.041807	0.491354	0.524829
F	5.784777	-1.177159	0.080934
F	-3.388051	-4.280013	-0.638859
N	-1.128475	2.851040	-0.517052
N	-2.362274	2.473766	-0.181603
N	-2.222029	4.706436	-0.208436
C	-0.099125	1.878473	-0.795117
C	1.832922	-0.070242	0.422472
C	-1.049143	-0.978035	0.120891
C	-0.321752	1.220989	2.213046
C	2.273376	-0.868429	-0.637074
C	-0.629488	-2.261518	0.481690
C	2.782009	0.336821	1.361296
C	-2.294669	-0.852256	-0.499626
C	3.600588	-1.246253	-0.763486
C	-1.409817	-3.380409	0.235576
C	4.115971	-0.029594	1.257752
C	-3.087150	-1.959287	-0.761511
C	-1.061575	4.187213	-0.528330
C	4.503078	-0.816815	0.191300
C	-2.630009	-3.208053	-0.388205
C	-2.985289	3.617530	-0.008448
H	0.854893	2.407970	-0.824109
H	-0.249768	1.454823	-1.792046
H	-1.375069	1.489138	2.289102
H	-0.107197	0.499410	3.002557
H	0.261437	2.121393	2.413322
H	1.566527	-1.219489	-1.380401
H	0.330490	-2.404234	0.963934
H	2.484978	0.951057	2.202956
H	-2.666519	0.127887	-0.769310
H	3.931798	-1.867170	-1.585184
H	-1.076877	-4.369772	0.519395
H	4.843994	0.286768	1.992797
H	-4.049432	-1.854912	-1.244853
H	-0.160467	4.729705	-0.770139
H	-4.025080	3.662304	0.274711

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	1.919953
Si1	C8	1.879883
Si1	C10	1.874732
Si1	C9	1.874151
F2	C20	1.335957
F3	C21	1.336620
N4	C7	1.443180
N4	C19	1.337894
N4	N5	1.333087
N5	C22	1.313897
N6	C22	1.344722
N6	C19	1.310946
C7	H24	1.093636
C7	H23	1.091493
C8	C11	1.397762
C8	C13	1.395656
C9	C12	1.397718
C9	C14	1.397210
C10	H27	1.091305
C10	H26	1.090889
C10	H25	1.089571
C11	C15	1.385721
C11	H28	1.084165
C12	C16	1.386147
C12	H29	1.083737
C13	C17	1.387240
C13	H30	1.083469
C14	C18	1.386408
C14	H31	1.082443
C15	C20	1.382216
C15	H32	1.081862
C16	C21	1.381187
C16	H33	1.081777
C17	C20	1.380901
C17	H34	1.081847
C18	C21	1.381214
C18	H35	1.081897
C19	H36	1.079243
C22	H37	1.078587

Total SCF energy

	Value	Units
Total Energy	-1272.28065291	Eh
Nuclear Repulsion	1837.68864263	Eh
Electronic Energy	-3109.96929554	Eh
One Electron Energy	-5393.26446370	Eh
Two Electron Energy	2283.29516817	Eh
Potential Energy	-2539.95646032	Eh
Kinetic Energy	1267.67580741	Eh
Virial Ratio	2.00363251
Dispersion correction	-0.017626307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.10308	2.90218	0.79910
y	10.59183	-10.60551	-0.01369
z	4.69002	-4.68306	0.00695
μ [Debye]			2.03153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.28065291	Eh
Final Single Point Energy	-1272.29827922
Nuclear Repulsion	1837.68864263	Eh
Dispersion correction	-0.017626307	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License