flusilazole_CONF16_gas

Title:	flusilazole_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209167
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_CONF16_gas
Si	0.283033	0.564916	1.262828
F	5.541758	-1.039072	-1.115423
F	-4.142160	-3.147374	-0.300205
N	-1.089458	2.342254	-0.435061
N	-0.654741	1.784807	-1.564214
N	-2.726555	2.579962	-1.846850
C	-0.278552	2.330150	0.757289
C	1.917360	0.090914	0.479906
C	-1.085194	-0.618057	0.785837
C	0.481203	0.612544	3.135354
C	2.313335	0.523006	-0.789205
C	-0.971354	-1.446169	-0.331221
C	2.792348	-0.741418	1.183749
C	-2.270198	-0.676143	1.521682
C	3.533086	0.148729	-1.332720
C	-1.994278	-2.303339	-0.705015
C	4.013212	-1.131506	0.656867
C	-3.307833	-1.523107	1.165766
C	-2.330024	2.806729	-0.617949
C	4.364871	-0.673912	-0.598448
C	-3.149345	-2.325243	0.052016
C	-1.666153	1.953732	-2.385631
H	-0.882044	2.746715	1.566401
H	0.574966	3.000683	0.628555
H	1.277895	1.296222	3.433709
H	-0.434051	0.944400	3.628899
H	0.720804	-0.369634	3.544132
H	1.653352	1.151172	-1.374308
H	-0.066541	-1.427287	-0.925839
H	2.528520	-1.102949	2.170521
H	-2.399346	-0.054593	2.400662
H	3.834052	0.489707	-2.314633
H	-1.899910	-2.944090	-1.571437
H	4.682731	-1.776972	1.209773
H	-4.223988	-1.563551	1.739542
H	-2.897398	3.296308	0.158601
H	-1.633777	1.608803	-3.406951

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	1.920156
Si1	C10	1.883585
Si1	C8	1.873144
Si1	C9	1.870559
F2	C20	1.336289
F3	C21	1.336279
N4	C7	1.442017
N4	C19	1.337232
N4	N5	1.332183
N5	C22	1.313855
N6	C22	1.344210
N6	C19	1.311052
C7	H24	1.093014
C7	H23	1.091967
C8	C11	1.397906
C8	C13	1.397775
C9	C14	1.396093
C9	C12	1.395187
C10	H26	1.091515
C10	H25	1.091398
C10	H27	1.090496
C11	C15	1.386825
C11	H28	1.082828
C12	C16	1.385942
C12	H29	1.082873
C13	C17	1.385742
C13	H30	1.083526
C14	C18	1.385897
C14	H31	1.084255
C15	C20	1.381217
C15	H32	1.082127
C16	C21	1.381215
C16	H33	1.081737
C17	C20	1.381619
C17	H34	1.081937
C18	C21	1.381658
C18	H35	1.081755
C19	H36	1.079181
C22	H37	1.078480

Total SCF energy

	Value	Units
Total Energy	-1272.27910288	Eh
Nuclear Repulsion	1881.24710508	Eh
Electronic Energy	-3153.52620796	Eh
One Electron Energy	-5480.68303607	Eh
Two Electron Energy	2327.15682810	Eh
Potential Energy	-2539.95847090	Eh
Kinetic Energy	1267.67936802	Eh
Virial Ratio	2.00362847
Dispersion correction	-0.018634111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59771	0.93048	0.33278
y	8.85489	-8.39351	0.46138
z	11.37713	-10.00286	1.37427
μ [Debye]			3.78057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27910288	Eh
Final Single Point Energy	-1272.29773699
Nuclear Repulsion	1881.24710508	Eh
Dispersion correction	-0.018634111	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License