Flusilazole_0b

Title:	Flusilazole_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285319
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H16F2N3Si
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
Flusilazole_0b
C	0.296627	-1.070095	3.169258
Si	0.202221	-0.307911	1.477841
C	-0.200679	1.561013	1.764820
N	-0.611783	2.254576	0.546073
C	-1.755058	2.155910	-0.091982
N	-1.644384	2.910925	-1.190062
C	-0.390952	3.443678	-1.175614
N	0.252701	3.052042	-0.120903
C	1.772060	-0.471253	0.496480
C	2.696345	0.565500	0.349813
C	3.883503	0.385616	-0.341411
C	4.145605	-0.854902	-0.889263
F	5.285467	-1.038124	-1.553573
C	3.262901	-1.913065	-0.770313
C	2.083068	-1.710062	-0.077560
C	-1.270494	-0.898505	0.482819
C	-1.228529	-0.944121	-0.914340
C	-2.358204	-1.225451	-1.668184
C	-3.549309	-1.462346	-1.007216
F	-4.641657	-1.725914	-1.721566
C	-3.640277	-1.438561	0.373521
C	-2.496403	-1.159946	1.104987
H	1.116995	-0.632682	3.740239
H	0.492461	-2.140016	3.084637
H	-0.621046	-0.942705	3.744983
H	0.640250	2.122880	2.165508
H	-1.019067	1.639412	2.480838
H	-2.610730	1.572452	0.207162
H	0.001530	4.100488	-1.933556
H	2.503484	1.542630	0.776350
H	4.603686	1.184183	-0.455160
H	3.508474	-2.869113	-1.211874
H	1.392582	-2.542005	0.014350
H	-0.292114	-0.764450	-1.430940
H	-2.325359	-1.280610	-2.748132
H	-4.586881	-1.651248	0.851779
H	-2.570730	-1.153287	2.186966
H	-2.357526	3.043821	-1.889083

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	Si2	1.857614
C1	H23	1.091033
C1	H24	1.090982
C1	H25	1.090785
Si2	C3	1.933278
Si2	C16	1.872901
Si2	C9	1.858533
C3	N4	1.461294
C3	H27	1.090223
C3	H26	1.087845
N4	N8	1.352088
N4	C5	1.312984
C5	N6	1.337190
C5	H28	1.078000
N6	C7	1.362030
N6	H38	1.007404
C7	N8	1.296180
C7	H29	1.076995
C9	C15	1.400320
C9	C10	1.396664
C10	C11	1.385458
C10	H30	1.083472
C11	C12	1.381204
C11	H31	1.081347
C12	C14	1.383121
C12	F13	1.331977
C14	C15	1.383157
C14	H32	1.081346
C15	H33	1.085056
C16	C22	1.399392
C16	C17	1.398533
C17	C18	1.386937
C17	H34	1.084449
C18	C19	1.382653
C18	H35	1.081854
C19	C21	1.383935
C19	F20	1.331536
C21	C22	1.386043
C21	H36	1.081677
C22	H37	1.084549

Total SCF energy

	Value	Units
Total Energy	-1272.65563404	Eh
Nuclear Repulsion	1907.05680275	Eh
Electronic Energy	-3179.71243679	Eh
One Electron Energy	-5511.33751264	Eh
Two Electron Energy	2331.62507585	Eh
Potential Energy	-2539.87114989	Eh
Kinetic Energy	1267.21551585	Eh
Virial Ratio	2.00429297
Dispersion correction	-0.020042596	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.72464	0.46955	-2.25509
y	3.99766	-0.81276	3.18491
z	12.43886	-12.45646	-0.01760
μ [Debye]			9.91932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.65563404	Eh
Final Single Point Energy	-1272.67864571
Nuclear Repulsion	1907.05680275	Eh
Zero point vibrational energy	0.29770981	Eh
Dispersion correction	-0.020042596	Eh


Total enthalpy	-1272.35994141	Eh
Final Gibbs free energy	-1272.42794014	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License