flutianil_CONF11_gas

Title:	flutianil_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401612
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14F4N2OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
flutianil_CONF11_gas
S	-0.490369	2.909479	0.884346
S	0.937057	1.900733	-1.638308
F	3.728034	2.220684	-2.012070
F	1.825978	-3.009011	0.736511
F	3.781557	-2.838375	1.615713
F	2.127323	-1.733962	2.437390
O	-1.826795	-1.279985	1.054818
N	-2.409956	1.254742	0.444993
N	-1.414036	-0.690919	-2.749212
C	-2.931329	2.096222	1.510736
C	-1.718968	2.681730	2.206900
C	-1.215786	1.619877	-0.055265
C	-3.208481	0.209144	-0.077169
C	-2.900490	-1.111205	0.269467
C	-0.566112	1.137158	-1.160148
C	-4.293238	0.489810	-0.888034
C	-3.700036	-2.136933	-0.220934
C	-5.091495	-0.534522	-1.370493
C	-4.784495	-1.841254	-1.033602
C	2.173962	0.853916	-0.931031
C	1.930090	-0.231586	-0.106271
C	2.988989	-0.992797	0.382477
C	3.494933	1.160855	-1.235370
C	-1.070115	0.131213	-2.014386
C	4.296588	-0.673302	0.051877
C	4.551891	0.417892	-0.764501
C	2.688389	-2.145409	1.289708
C	-1.455338	-2.592388	1.412268
H	-3.534456	1.492915	2.188695
H	-3.567491	2.887550	1.100343
H	-1.934853	3.642468	2.670040
H	-1.319677	2.003223	2.960370
H	-4.497333	1.518727	-1.156086
H	-3.482761	-3.170530	0.008506
H	-5.930879	-0.314776	-2.014607
H	-5.390410	-2.653265	-1.412594
H	0.904810	-0.475706	0.145784
H	5.125806	-1.258967	0.420198
H	5.563205	0.689322	-1.034596
H	-0.590156	-2.500114	2.061580
H	-1.179166	-3.188993	0.539378
H	-2.251686	-3.104942	1.959962

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C12	1.752761
S1	C11	1.819471
S2	C15	1.752484
S2	C20	1.768050
F3	C23	1.334480
F4	C27	1.339996
F5	C27	1.334727
F6	C27	1.342109
O7	C28	1.410019
O7	C14	1.340926
N8	C12	1.345223
N8	C10	1.454554
N8	C13	1.415475
N9	C24	1.155055
C10	C11	1.515679
C10	H29	1.089665
C10	H30	1.095137
C11	H32	1.089735
C11	H31	1.088174
C12	C15	1.369621
C13	C16	1.383103
C13	C14	1.399406
C14	C17	1.389923
C15	C24	1.412681
C16	H33	1.082671
C16	C18	1.385365
C17	H34	1.080821
C17	C19	1.387050
C18	H35	1.080619
C18	C19	1.383941
C19	H36	1.081725
C20	C21	1.384925
C20	C23	1.389891
C21	C22	1.392689
C21	H37	1.083663
C22	C25	1.386069
C22	C27	1.497312
C23	C26	1.375090
C25	H38	1.079938
C25	C26	1.386491
C26	H39	1.081379
C28	H42	1.094007
C28	H40	1.085661
C28	H41	1.092770

Total SCF energy

	Value	Units
Total Energy	-2113.06740943	Eh
Nuclear Repulsion	3092.75593040	Eh
Electronic Energy	-5205.82333983	Eh
One Electron Energy	-9058.82689144	Eh
Two Electron Energy	3853.00355162	Eh
Potential Energy	-4219.75709203	Eh
Kinetic Energy	2106.68968261	Eh
Virial Ratio	2.00302737
Dispersion correction	-0.025346139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.33952	30.16730	-1.17222
y	0.26122	0.21213	0.47336
z	5.61195	-3.51486	2.09709
μ [Debye]			6.22401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.06740943	Eh
Final Single Point Energy	-2113.09275556
Nuclear Repulsion	3092.7559304	Eh
Dispersion correction	-0.025346139	Eh

Report data

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