flusilazole_CONF6_gas

Title:	flusilazole_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209139
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_CONF6_gas
Si	-0.531358	0.407203	0.814778
F	4.849862	-0.491015	-1.643736
F	-3.694433	-4.688156	0.922281
N	-0.589742	2.706465	-0.751484
N	0.131185	3.358435	0.161792
N	0.510184	4.210385	-1.873055
C	-1.440124	1.603279	-0.375667
C	1.161027	0.093037	0.082165
C	-1.523395	-1.189020	0.806663
C	-0.440835	1.100415	2.552137
C	2.296690	0.738305	0.573456
C	-0.900005	-2.422410	1.009394
C	1.318113	-0.752966	-1.018085
C	-2.911199	-1.187534	0.650877
C	3.544815	0.547458	0.001344
C	-1.619907	-3.606451	1.051142
C	2.555129	-0.957231	-1.608602
C	-3.653669	-2.357937	0.687983
C	-0.349682	3.225261	-1.960945
C	3.651629	-0.299759	-1.084421
C	-2.990534	-3.553018	0.887969
C	0.772636	4.252874	-0.554556
H	-1.709084	1.062440	-1.285205
H	-2.370020	1.986188	0.054823
H	-1.442859	1.210082	2.970075
H	0.111645	0.429658	3.211674
H	0.033678	2.080106	2.567733
H	2.213725	1.412973	1.416028
H	0.175592	-2.470694	1.132728
H	0.461119	-1.276380	-1.427028
H	-3.444738	-0.256292	0.496787
H	4.421449	1.050933	0.386461
H	-1.126947	-4.556867	1.206433
H	2.670133	-1.614413	-2.460205
H	-4.728300	-2.345837	0.563945
H	-0.814360	2.857652	-2.862904
H	1.455232	4.957712	-0.106670

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	1.916667
Si1	C9	1.879396
Si1	C10	1.872740
Si1	C8	1.870719
F2	C20	1.336104
F3	C21	1.336110
N4	C7	1.442708
N4	C19	1.337750
N4	N5	1.333744
N5	C22	1.313254
N6	C22	1.345038
N6	C19	1.310558
C7	H24	1.093914
C7	H23	1.091836
C8	C13	1.396763
C8	C11	1.395517
C9	C12	1.396770
C9	C14	1.396521
C10	H25	1.091215
C10	H26	1.090935
C10	H27	1.088669
C11	C15	1.386200
C11	H28	1.082584
C12	C16	1.386346
C12	H29	1.083721
C13	C17	1.385873
C13	H30	1.084267
C14	C18	1.386536
C14	H31	1.084260
C15	C20	1.381330
C15	H32	1.081799
C16	C21	1.381340
C16	H33	1.081857
C17	C20	1.381791
C17	H34	1.081823
C18	C21	1.381290
C18	H35	1.081833
C19	H36	1.079163
C22	H37	1.078580

Total SCF energy

	Value	Units
Total Energy	-1272.27970298	Eh
Nuclear Repulsion	1863.66374578	Eh
Electronic Energy	-3135.94344876	Eh
One Electron Energy	-5445.30320614	Eh
Two Electron Energy	2309.35975738	Eh
Potential Energy	-2539.96312928	Eh
Kinetic Energy	1267.68342631	Eh
Virial Ratio	2.00362573
Dispersion correction	-0.018266445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.77508	3.98899	-0.78609
y	8.91372	-9.38549	-0.47177
z	6.07110	-5.75688	0.31423
μ [Debye]			2.46337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27970298	Eh
Final Single Point Energy	-1272.29796942
Nuclear Repulsion	1863.66374578	Eh
Dispersion correction	-0.018266445	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License