flusilazole_CONF48_gas

Title:	flusilazole_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209145
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_CONF48_gas
Si	0.194005	0.567183	1.354629
F	5.287225	-0.630976	-1.566242
F	-4.103664	-3.431371	0.198309
N	-0.903527	2.269954	-0.577392
N	-2.208038	2.305838	-0.851980
N	-1.023013	2.100988	-2.742919
C	-0.431147	2.283183	0.789888
C	1.767982	0.184680	0.407683
C	-1.121013	-0.708282	0.988492
C	0.551937	0.678233	3.195717
C	2.783374	1.139946	0.309879
C	-1.787241	-1.370476	2.020557
C	1.992182	-1.058950	-0.183806
C	-1.502347	-1.002919	-0.324495
C	3.971640	0.879015	-0.352810
C	-2.792794	-2.291139	1.767459
C	3.174063	-1.345087	-0.851162
C	-2.503910	-1.918209	-0.600951
C	-0.207343	2.142641	-1.716487
C	4.146296	-0.367624	-0.924828
C	-3.135429	-2.547955	0.454893
C	-2.233331	2.203455	-2.160368
H	-1.274701	2.590571	1.407475
H	0.335473	3.054412	0.902278
H	-0.331325	0.954657	3.773673
H	0.924098	-0.271032	3.583398
H	1.320447	1.426324	3.397348
H	2.657178	2.119742	0.758312
H	-1.524385	-1.174529	3.053029
H	1.231722	-1.828307	-0.129461
H	-1.012084	-0.520430	-1.162086
H	4.751489	1.625268	-0.425181
H	-3.304365	-2.799668	2.573554
H	3.339001	-2.311599	-1.308159
H	-2.794601	-2.136955	-1.619567
H	0.870044	2.086092	-1.750181
H	-3.160435	2.205788	-2.711612

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	1.911649
Si1	C10	1.878843
Si1	C8	1.876278
Si1	C9	1.868192
F2	C20	1.335097
F3	C21	1.335567
N4	C7	1.446642
N4	C19	1.341051
N4	N5	1.333580
N5	C22	1.312631
N6	C22	1.347121
N6	C19	1.311722
C7	H24	1.093221
C7	H23	1.089718
C8	C11	1.397541
C8	C13	1.395256
C9	C14	1.398628
C9	C12	1.395535
C10	H27	1.091285
C10	H25	1.091144
C10	H26	1.090827
C11	C15	1.385358
C11	H28	1.084905
C12	C16	1.386656
C12	H29	1.083276
C13	C17	1.387113
C13	H30	1.083126
C14	C18	1.384670
C14	H31	1.083841
C15	C20	1.382685
C15	H32	1.081802
C16	C21	1.380646
C16	H33	1.081710
C17	C20	1.380615
C17	H34	1.081756
C18	C21	1.382101
C18	H35	1.081633
C19	H36	1.079396
C22	H37	1.078609

Total SCF energy

	Value	Units
Total Energy	-1272.27838597	Eh
Nuclear Repulsion	1887.24278800	Eh
Electronic Energy	-3159.52117397	Eh
One Electron Energy	-5492.19305483	Eh
Two Electron Energy	2332.67188086	Eh
Potential Energy	-2539.95273127	Eh
Kinetic Energy	1267.67434530	Eh
Virial Ratio	2.00363188
Dispersion correction	-0.019241030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.61078	0.12143	0.73222
y	8.47417	-8.34194	0.13223
z	10.95143	-9.51449	1.43694
μ [Debye]			4.11301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27838597	Eh
Final Single Point Energy	-1272.297627
Nuclear Repulsion	1887.242788	Eh
Dispersion correction	-0.019241030	Eh

Report data

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