flusilazole_CONF7_gas

Title:	flusilazole_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209134
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_CONF7_gas
Si	0.384734	0.696646	0.675221
F	5.867073	-1.300508	-0.713913
F	-3.791309	-3.488296	-0.242581
N	-1.421334	2.418336	-0.558493
N	-2.084189	2.545454	0.591846
N	-3.471842	2.853898	-1.137183
C	-0.014969	2.096976	-0.570726
C	2.086986	0.058623	0.198712
C	-0.894300	-0.642636	0.417086
C	0.410454	1.332217	2.436270
C	3.091853	0.933745	-0.220433
C	-1.932247	-0.839053	1.328482
C	2.414226	-1.294813	0.301908
C	-0.875894	-1.439803	-0.729621
C	4.367664	0.489617	-0.530601
C	-2.912172	-1.796505	1.117861
C	3.683307	-1.764051	-0.001929
C	-1.846166	-2.401216	-0.963736
C	-2.264812	2.601156	-1.580669
C	4.641626	-0.859659	-0.415477
C	-2.851646	-2.562797	-0.029638
C	-3.308666	2.809188	0.197357
H	0.569989	2.999827	-0.372694
H	0.245835	1.763924	-1.577126
H	-0.536840	1.795014	2.708573
H	0.627206	0.527019	3.139932
H	1.192341	2.083780	2.557067
H	2.891342	1.995653	-0.309511
H	-1.989913	-0.231310	2.222546
H	1.665456	-2.009120	0.623196
H	-0.084339	-1.321076	-1.461221
H	5.138475	1.175822	-0.855025
H	-3.714564	-1.944214	1.828111
H	3.926537	-2.814983	0.079790
H	-1.826212	-3.015364	-1.854026
H	-1.960923	2.540251	-2.614441
H	-4.110288	2.972506	0.900426

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	1.916526
Si1	C8	1.879307
Si1	C10	1.872406
Si1	C9	1.869823
F2	C20	1.336088
F3	C21	1.335986
N4	C7	1.442666
N4	C19	1.337805
N4	N5	1.333722
N5	C22	1.313210
N6	C22	1.345222
N6	C19	1.310527
C7	H23	1.093861
C7	H24	1.091688
C8	C11	1.396882
C8	C13	1.396254
C9	C14	1.396693
C9	C12	1.395190
C10	H27	1.091231
C10	H26	1.091085
C10	H25	1.088897
C11	C15	1.386055
C11	H28	1.084338
C12	C16	1.386120
C12	H29	1.082602
C13	C17	1.386747
C13	H30	1.083567
C14	C18	1.385840
C14	H31	1.084386
C15	C20	1.381613
C15	H32	1.081794
C16	C21	1.381166
C16	H33	1.081714
C17	C20	1.381058
C17	H34	1.081803
C18	C21	1.381896
C18	H35	1.081754
C19	H36	1.079232
C22	H37	1.078692

Total SCF energy

	Value	Units
Total Energy	-1272.27971785	Eh
Nuclear Repulsion	1862.98957475	Eh
Electronic Energy	-3135.26929260	Eh
One Electron Energy	-5443.96171299	Eh
Two Electron Energy	2308.69242038	Eh
Potential Energy	-2539.96616607	Eh
Kinetic Energy	1267.68644822	Eh
Virial Ratio	2.00362335
Dispersion correction	-0.018231433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08082	1.02867	0.94785
y	10.35139	-10.22700	0.12439
z	5.47554	-5.45156	0.02398
μ [Debye]			2.43067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27971785	Eh
Final Single Point Energy	-1272.29794929
Nuclear Repulsion	1862.98957475	Eh
Dispersion correction	-0.018231433	Eh

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