flusilazole_CONF17_gas

Title:	flusilazole_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437329
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF17_gas
Si	0.273383	0.467635	1.301443
F	5.531110	-1.047200	-1.138182
F	-4.183695	-3.079875	-0.531344
N	-1.039816	2.391794	-0.281812
N	-0.591396	1.917684	-1.443344
N	-2.641264	2.774767	-1.702417
C	-0.250569	2.274679	0.919409
C	1.906434	0.022671	0.497905
C	-1.109065	-0.659309	0.737051
C	0.459391	0.381009	3.173802
C	2.735759	-0.914381	1.120552
C	-1.038289	-1.332976	-0.483207
C	2.347212	0.578926	-0.705787
C	-2.258387	-0.831436	1.510374
C	3.955918	-1.285481	0.578775
C	-2.067989	-2.151248	-0.919616
C	3.567264	0.225508	-1.262619
C	-3.302057	-1.642787	1.093671
C	-2.267179	2.894439	-0.451552
C	4.353669	-0.702196	-0.608673
C	-3.186002	-2.291600	-0.120463
C	-1.581401	2.172411	-2.268684
H	-0.861398	2.638776	1.748082
H	0.615651	2.938450	0.855923
H	-0.458035	0.677983	3.684993
H	0.698150	-0.627085	3.514430
H	1.254260	1.041708	3.523649
H	2.435070	-1.375684	2.053566
H	-0.161543	-1.223190	-1.109034
H	1.721979	1.288816	-1.231997
H	-2.353552	-0.331891	2.467777
H	4.589817	-2.012467	1.068560
H	-2.006825	-2.673317	-1.865067
H	3.902604	0.662826	-2.193666
H	-4.189455	-1.773651	1.698329
H	-2.841893	3.332032	0.350188
H	-1.533807	1.909807	-3.313700

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	1.919866
Si1	C10	1.883569
Si1	C8	1.873639
Si1	C9	1.870749
F2	C20	1.336329
F3	C21	1.336260
N4	C19	1.337118
N4	N5	1.332298
N4	C7	1.442067
N5	C22	1.313842
N6	C19	1.311078
N6	C22	1.344173
C7	H24	1.093142
C7	H23	1.091960
C8	C11	1.397689
C8	C13	1.397347
C9	C14	1.395922
C9	C12	1.395660
C10	H25	1.091412
C10	H27	1.091207
C10	H26	1.090544
C11	C15	1.385650
C11	H28	1.083388
C12	C16	1.385750
C12	H29	1.082772
C13	C17	1.386901
C13	H30	1.082477
C14	H31	1.084077
C14	C18	1.386066
C15	H32	1.081770
C15	C20	1.381470
C16	C21	1.381411
C16	H33	1.081746
C17	H34	1.081919
C17	C20	1.380838
C18	C21	1.381502
C18	H35	1.081763
C19	H36	1.079153
C22	H37	1.078557

Total SCF energy

	Value	Units
Total Energy	-1272.27901618	Eh
Nuclear Repulsion	1880.03773921	Eh
Electronic Energy	-3152.31675539	Eh
One Electron Energy	-5478.25923397	Eh
Two Electron Energy	2325.94247859	Eh
Potential Energy	-2539.96121182	Eh
Kinetic Energy	1267.68219565	Eh
Virial Ratio	2.00362616
Dispersion correction	-0.018570148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58266	0.89215	0.30949
y	8.06029	-7.70623	0.35406
z	11.93578	-10.52685	1.40893
μ [Debye]			3.77543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27901618	Eh
Final Single Point Energy	-1272.29758633
Nuclear Repulsion	1880.03773921	Eh
Dispersion correction	-0.018570148	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License