flusilazole_CONF47_gas

Title:	flusilazole_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209146
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_CONF47_gas
Si	-0.079415	0.598941	1.363731
F	5.177968	-0.572802	-1.242129
F	-4.141278	-3.663931	0.245829
N	-0.776166	2.239507	-0.794865
N	0.107779	2.952368	-1.493984
N	-1.196959	1.763734	-2.875375
C	-0.755589	2.239009	0.651784
C	1.556684	0.205925	0.551489
C	-1.336859	-0.743344	0.990355
C	0.105872	0.830352	3.219109
C	2.738888	0.177174	1.292501
C	-2.687355	-0.547122	1.292596
C	1.646034	-0.040057	-0.822691
C	-0.971540	-1.969654	0.434262
C	3.965247	-0.084790	0.700496
C	-3.641155	-1.521045	1.046167
C	2.859575	-0.302570	-1.435284
C	-1.907660	-2.961111	0.179212
C	-1.547117	1.530636	-1.632934
C	4.003297	-0.319015	-0.659657
C	-3.230962	-2.718003	0.488686
C	-0.182277	2.638863	-2.735374
H	-1.756368	2.463556	1.030664
H	-0.114988	3.067085	0.954669
H	0.775681	1.654952	3.467391
H	-0.859420	1.045057	3.680544
H	0.491023	-0.071500	3.696524
H	2.717343	0.361290	2.359761
H	-3.018977	0.387301	1.732741
H	0.757095	-0.036618	-1.442395
H	0.065164	-2.164566	0.188682
H	4.876696	-0.105379	1.282763
H	-4.684627	-1.359484	1.281438
H	2.918847	-0.487673	-2.499267
H	-1.615693	-3.907967	-0.254948
H	-2.333701	0.870624	-1.299518
H	0.359972	3.059282	-3.567519

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	1.911518
Si1	C10	1.878912
Si1	C9	1.876780
Si1	C8	1.868427
F2	C20	1.335490
F3	C21	1.335078
N4	C7	1.446795
N4	C19	1.341351
N4	N5	1.333528
N5	C22	1.312809
N6	C22	1.347231
N6	C19	1.311718
C7	H23	1.093403
C7	H24	1.089871
C8	C13	1.398879
C8	C11	1.395540
C9	C12	1.397745
C9	C14	1.395182
C10	H26	1.091242
C10	H25	1.090987
C10	H27	1.090689
C11	C15	1.386741
C11	H28	1.083239
C12	C16	1.385275
C12	H29	1.084826
C13	C17	1.384509
C13	H30	1.083632
C14	C18	1.387212
C14	H31	1.083077
C15	C20	1.380697
C15	H32	1.081757
C16	C21	1.382661
C16	H33	1.081799
C17	C20	1.382016
C17	H34	1.081590
C18	C21	1.380581
C18	H35	1.081793
C19	H36	1.079582
C22	H37	1.078541

Total SCF energy

	Value	Units
Total Energy	-1272.27831530	Eh
Nuclear Repulsion	1888.00621959	Eh
Electronic Energy	-3160.28453489	Eh
One Electron Energy	-5493.70649001	Eh
Two Electron Energy	2333.42195513	Eh
Potential Energy	-2539.95161550	Eh
Kinetic Energy	1267.67330020	Eh
Virial Ratio	2.00363265
Dispersion correction	-0.019265841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.19571	1.97626	-0.21946
y	8.58346	-8.61969	-0.03623
z	10.75307	-9.14428	1.60879
μ [Debye]			4.12811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.2783153	Eh
Final Single Point Energy	-1272.29758114
Nuclear Repulsion	1888.00621959	Eh
Dispersion correction	-0.019265841	Eh

Report data

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