flusilazole_CONF39_gas

Title:	flusilazole_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209151
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_CONF39_gas
Si	0.032748	0.435592	1.432854
F	5.097193	-0.603353	-1.579268
F	-4.278261	-3.493402	0.055966
N	-0.718196	2.352692	-0.466105
N	0.155848	3.103878	-1.136632
N	-1.303197	2.161437	-2.552459
C	-0.604305	2.176226	0.965289
C	1.605487	0.084033	0.488041
C	-1.303604	-0.800484	0.976616
C	0.330570	0.425730	3.288016
C	1.616139	0.005437	-0.908485
C	-2.623857	-0.591522	1.384897
C	2.820645	-0.078533	1.154835
C	-1.028007	-1.960152	0.251608
C	2.785548	-0.225826	-1.613040
C	-3.634195	-1.489283	1.081212
C	4.003777	-0.311399	0.470122
C	-2.022071	-2.875006	-0.063638
C	-1.582211	1.792060	-1.325135
C	3.964485	-0.379567	-0.908228
C	-3.312496	-2.622074	0.356503
C	-0.233196	2.961739	-2.382410
H	-1.565548	2.397020	1.436749
H	0.096060	2.933167	1.317276
H	-0.593709	0.625077	3.832646
H	0.693204	-0.546597	3.624010
H	1.057624	1.179498	3.594191
H	0.698391	0.117860	-1.473894
H	-2.886153	0.292303	1.956630
H	2.860189	-0.026023	2.236074
H	-0.017256	-2.163330	-0.080034
H	2.784108	-0.281687	-2.693229
H	-4.653728	-1.317859	1.399731
H	4.940770	-0.436498	0.995973
H	-1.799465	-3.770191	-0.628654
H	-2.381999	1.135678	-1.017622
H	0.274716	3.456558	-3.195215

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	1.911612
Si1	C10	1.878942
Si1	C9	1.876666
Si1	C8	1.868093
F2	C20	1.335441
F3	C21	1.335004
N4	C7	1.446720
N4	C19	1.341180
N4	N5	1.333357
N5	C22	1.312830
N6	C22	1.346960
N6	C19	1.311721
C7	H23	1.093166
C7	H24	1.089663
C8	C11	1.398776
C8	C13	1.395583
C9	C12	1.397650
C9	C14	1.395142
C10	H25	1.091170
C10	H27	1.091108
C10	H26	1.090786
C11	C15	1.384701
C11	H28	1.083784
C12	C16	1.385273
C12	H29	1.084815
C13	C17	1.386672
C13	H30	1.083235
C14	C18	1.387264
C14	H31	1.082998
C15	C20	1.382132
C15	H32	1.081633
C16	C21	1.382718
C16	H33	1.081799
C17	C20	1.380594
C17	H34	1.081723
C18	C21	1.380467
C18	H35	1.081736
C19	H36	1.079381
C22	H37	1.078644

Total SCF energy

	Value	Units
Total Energy	-1272.27834800	Eh
Nuclear Repulsion	1887.12106188	Eh
Electronic Energy	-3159.39940987	Eh
One Electron Energy	-5491.93565074	Eh
Two Electron Energy	2332.53624087	Eh
Potential Energy	-2539.95360509	Eh
Kinetic Energy	1267.67525710	Eh
Virial Ratio	2.00363113
Dispersion correction	-0.019235100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.20434	1.08142	-0.12291
y	7.26184	-7.48740	-0.22556
z	11.79191	-10.18868	1.60323
μ [Debye]			4.12707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.278348	Eh
Final Single Point Energy	-1272.2975831
Nuclear Repulsion	1887.12106188	Eh
Dispersion correction	-0.019235100	Eh

Report data

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