flusilazole_CONF45_gas

Title:	flusilazole_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209147
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_CONF45_gas
Si	-0.067566	0.613150	1.366332
F	5.165640	-0.616259	-1.261650
F	-4.148288	-3.648494	0.314633
N	-0.763744	2.233428	-0.807251
N	0.126274	2.933809	-1.511269
N	-1.181700	1.739475	-2.884174
C	-0.743031	2.246870	0.639231
C	1.562035	0.204699	0.548709
C	-1.331902	-0.727815	1.012175
C	0.132056	0.863461	3.217669
C	2.750871	0.189281	1.279379
C	-2.682943	-0.517607	1.302142
C	1.638399	-0.069487	-0.820880
C	-0.970412	-1.967637	0.484137
C	3.971292	-0.086960	0.681526
C	-3.640782	-1.491316	1.071111
C	2.845824	-0.346499	-1.439272
C	-1.910512	-2.959276	0.245179
C	-1.536166	1.520721	-1.640249
C	3.996605	-0.348997	-0.673823
C	-3.234097	-2.702417	0.542086
C	-0.161103	2.608573	-2.750138
H	-1.743769	2.474535	1.015795
H	-0.103127	3.078313	0.933367
H	0.526792	-0.032178	3.699034
H	0.800534	1.693425	3.451910
H	-0.829679	1.077468	3.686717
H	2.739578	0.394286	2.343001
H	-3.012130	0.427950	1.719936
H	0.743519	-0.077222	-1.432251
H	0.066522	-2.173153	0.248180
H	4.888123	-0.097276	1.255493
H	-4.684744	-1.318769	1.296326
H	2.894800	-0.553621	-2.499773
H	-1.621468	-3.916614	-0.167371
H	-2.327867	0.868858	-1.303219
H	0.385363	3.017748	-3.585238

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	1.911536
Si1	C10	1.878817
Si1	C9	1.876742
Si1	C8	1.868405
F2	C20	1.335520
F3	C21	1.335119
N4	C7	1.446693
N4	C19	1.341071
N4	N5	1.333532
N5	C22	1.312692
N6	C22	1.347188
N6	C19	1.311811
C7	H23	1.093210
C7	H24	1.089629
C8	C13	1.398851
C8	C11	1.395510
C9	C12	1.397705
C9	C14	1.395227
C10	H27	1.091210
C10	H26	1.091133
C10	H25	1.090733
C11	C15	1.386782
C11	H28	1.083257
C12	C16	1.385258
C12	H29	1.084894
C13	C17	1.384565
C13	H30	1.083810
C14	C18	1.387169
C14	H31	1.083118
C15	C20	1.380679
C15	H32	1.081723
C16	C21	1.382760
C16	H33	1.081828
C17	C20	1.382105
C17	H34	1.081647
C18	C21	1.380582
C18	H35	1.081776
C19	H36	1.079493
C22	H37	1.078629

Total SCF energy

	Value	Units
Total Energy	-1272.27829902	Eh
Nuclear Repulsion	1888.37940523	Eh
Electronic Energy	-3160.65770425	Eh
One Electron Energy	-5494.45733807	Eh
Two Electron Energy	2333.79963383	Eh
Potential Energy	-2539.95233295	Eh
Kinetic Energy	1267.67403393	Eh
Virial Ratio	2.00363206
Dispersion correction	-0.019273988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.10496	1.88590	-0.21906
y	8.71872	-8.73817	-0.01945
z	10.67005	-9.06027	1.60978
μ [Debye]			4.12974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27829902	Eh
Final Single Point Energy	-1272.29757301
Nuclear Repulsion	1888.37940523	Eh
Dispersion correction	-0.019273988	Eh

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