flutianil_CONF4_gas

Title:	flutianil_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401607
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_CONF4_gas
S	-0.080289	1.448062	-2.509396
S	0.846044	2.521616	0.235486
F	3.610792	3.071437	0.645247
F	3.797288	-3.154815	0.478344
F	1.958974	-2.802766	1.541477
F	1.978788	-2.757577	-0.605293
O	-1.795008	-1.747325	-0.007487
N	-2.207307	0.512402	-1.406685
N	-1.698094	1.035857	2.407584
C	-2.233256	-0.073643	-2.739013
C	-1.403744	0.851400	-3.606204
C	-1.063298	1.153979	-1.090938
C	-3.157239	0.084103	-0.445589
C	-2.937124	-1.098997	0.267524
C	-0.616362	1.557914	0.139504
C	-4.298093	0.834180	-0.229031
C	-3.879239	-1.504657	1.204161
C	-5.237442	0.427386	0.704736
C	-5.016214	-0.738898	1.416167
C	2.109253	1.296968	0.423147
C	1.901146	-0.070586	0.378165
C	2.969874	-0.949149	0.518905
C	3.408697	1.752696	0.610282
C	-1.252153	1.259903	1.365837
C	4.256828	-0.470825	0.707806
C	4.477137	0.897515	0.753098
C	2.686016	-2.416913	0.483185
C	-1.464580	-2.880302	0.766489
H	-3.263981	-0.138058	-3.087069
H	-1.810673	-1.082556	-2.720219
H	-0.963728	0.334613	-4.456352
H	-1.985157	1.699020	-3.968209
H	-4.432054	1.751425	-0.787744
H	-3.730675	-2.398509	1.793063
H	-6.122152	1.021968	0.882735
H	-5.733571	-1.062646	2.158308
H	0.894810	-0.443574	0.232270
H	5.093861	-1.144285	0.820097
H	5.470891	1.298537	0.897999
H	-2.212226	-3.672457	0.668677
H	-1.346521	-2.624651	1.822340
H	-0.518051	-3.248106	0.384363

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	1.750661
S1	C11	1.819485
S2	C20	1.769372
S2	C15	1.754014
F3	C23	1.334595
F4	C27	1.333960
F5	C27	1.340692
F6	C27	1.342016
O7	C28	1.411332
O7	C14	1.341786
N8	C13	1.417574
N8	C10	1.455754
N8	C12	1.349101
N9	C24	1.155118
C10	H29	1.089810
C10	C11	1.515195
C10	H30	1.094000
C11	H32	1.089747
C11	H31	1.087858
C12	C15	1.370001
C13	C16	1.382411
C13	C14	1.398823
C14	C17	1.389039
C15	C24	1.413129
C16	C18	1.385561
C16	H33	1.082333
C17	H34	1.080670
C17	C19	1.387100
C18	H35	1.080705
C18	C19	1.383942
C19	H36	1.081752
C20	C23	1.389699
C20	C21	1.384029
C21	H37	1.083106
C21	C22	1.390633
C22	C27	1.495387
C22	C25	1.385903
C23	C26	1.375971
C25	H38	1.080177
C25	C26	1.386702
C26	H39	1.081370
C28	H40	1.093641
C28	H41	1.092756
C28	H42	1.084996

Total SCF energy

	Value	Units
Total Energy	-2113.06824319	Eh
Nuclear Repulsion	3108.69128299	Eh
Electronic Energy	-5221.75952618	Eh
One Electron Energy	-9090.71220092	Eh
Two Electron Energy	3868.95267474	Eh
Potential Energy	-4219.76918252	Eh
Kinetic Energy	2106.70093933	Eh
Virial Ratio	2.00302241
Dispersion correction	-0.025828665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.11297	29.24699	-0.86598
y	-4.07685	3.12565	-0.95121
z	-6.73966	4.75800	-1.98166
μ [Debye]			6.00515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.06824319	Eh
Final Single Point Energy	-2113.09407186
Nuclear Repulsion	3108.69128299	Eh
Dispersion correction	-0.025828665	Eh

Report data

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