flusilazole_CONF42_gas

Title:	flusilazole_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209149
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_CONF42_gas
Si	0.019457	0.410211	1.435551
F	5.114001	-0.560654	-1.548375
F	-4.268582	-3.515624	-0.019997
N	-0.730726	2.347889	-0.443879
N	0.144652	3.109906	-1.100932
N	-1.300614	2.175433	-2.536177
C	-0.622023	2.153804	0.985651
C	1.601365	0.077256	0.499053
C	-1.309041	-0.825151	0.954484
C	0.300405	0.379977	3.293056
C	1.625521	0.028012	-0.898665
C	-1.025448	-1.972600	0.213221
C	2.810166	-0.098291	1.174149
C	-2.631904	-0.627800	1.360315
C	2.802168	-0.185957	-1.596634
C	-2.014381	-2.886463	-0.120442
C	4.000228	-0.314783	0.496137
C	-3.637245	-1.524754	1.038491
C	-1.586298	1.792442	-1.314568
C	3.974437	-0.352704	-0.883727
C	-3.307717	-2.644920	0.297685
C	-0.235249	2.978709	-2.350611
H	-1.586121	2.364562	1.456034
H	0.073655	2.909229	1.350048
H	0.654117	-0.597324	3.623766
H	1.028117	1.127126	3.613478
H	-0.628281	0.579620	3.830161
H	0.713272	0.151108	-1.470603
H	-0.012453	-2.165932	-0.117654
H	2.839268	-0.068336	2.256575
H	-2.900500	0.246355	1.943938
H	2.811913	-0.218328	-2.677737
H	-1.786216	-3.772221	-0.698042
H	4.932589	-0.450035	1.027666
H	-4.659027	-1.362676	1.354802
H	-2.385537	1.129551	-1.019919
H	0.275891	3.483892	-3.154981

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	1.911550
Si1	C10	1.878875
Si1	C9	1.876820
Si1	C8	1.868240
F2	C20	1.335517
F3	C21	1.335031
N4	C7	1.446735
N4	C19	1.341128
N4	N5	1.333670
N5	C22	1.312720
N6	C22	1.347104
N6	C19	1.311726
C7	H23	1.093236
C7	H24	1.089688
C8	C11	1.398794
C8	C13	1.395626
C9	C14	1.397717
C9	C12	1.395183
C10	H27	1.091236
C10	H26	1.091085
C10	H25	1.090687
C11	C15	1.384717
C11	H28	1.083727
C12	C16	1.387251
C12	H29	1.083058
C13	C17	1.386657
C13	H30	1.083231
C14	C18	1.385210
C14	H31	1.084853
C15	C20	1.382120
C15	H32	1.081631
C16	C21	1.380540
C16	H33	1.081780
C17	C20	1.380626
C17	H34	1.081718
C18	C21	1.382807
C18	H35	1.081832
C19	H36	1.079363
C22	H37	1.078650

Total SCF energy

	Value	Units
Total Energy	-1272.27835981	Eh
Nuclear Repulsion	1887.04972128	Eh
Electronic Energy	-3159.32808109	Eh
One Electron Energy	-5491.79243213	Eh
Two Electron Energy	2332.46435103	Eh
Potential Energy	-2539.95165630	Eh
Kinetic Energy	1267.67329649	Eh
Virial Ratio	2.00363269
Dispersion correction	-0.019238397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32708	1.19594	-0.13114
y	7.09673	-7.34123	-0.24451
z	11.86735	-10.26898	1.59837
μ [Debye]			4.12350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27835981	Eh
Final Single Point Energy	-1272.29759821
Nuclear Repulsion	1887.04972128	Eh
Dispersion correction	-0.019238397	Eh

Report data

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