tetflupyrolimet_CONF10_gas

Title:	tetflupyrolimet_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370292
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F4N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tetflupyrolimet_CONF10_gas
F	-4.280158	0.087615	2.979132
F	-3.169465	-1.752008	2.991759
F	-2.130808	0.127667	2.869550
F	4.119338	2.204521	0.447183
O	1.853364	1.811640	-2.575357
O	0.921709	-1.442379	-0.171191
N	0.072564	0.911292	-3.691055
N	2.250108	0.410284	-0.155408
C	-0.920052	-0.408520	-2.015545
C	0.186633	0.459793	-1.414969
C	-1.158799	0.223898	-3.398073
C	0.837963	1.147324	-2.609276
C	-2.174997	-0.543495	-1.187522
C	1.166862	-0.310668	-0.528154
C	0.303366	1.514487	-4.975190
C	-2.138887	-0.460513	0.200199
C	-3.401817	-0.792373	-1.795430
C	-3.294133	-0.592319	0.955500
C	-4.557507	-0.934394	-1.043263
C	-4.512850	-0.831388	0.335931
C	3.245767	0.048250	0.753602
C	-3.216506	-0.528936	2.452108
C	4.209434	1.010519	1.056337
C	3.347367	-1.184365	1.396813
C	5.233213	0.788848	1.946783
C	4.374541	-1.416692	2.300740
C	5.317387	-0.442620	2.580295
H	-0.511046	-1.412632	-2.163668
H	-0.242672	1.263857	-0.800705
H	-1.373574	-0.524775	-4.164306
H	-1.999034	0.928612	-3.382416
H	0.269816	0.759554	-5.761831
H	1.283411	1.983562	-4.982446
H	-0.449272	2.275096	-5.196639
H	-3.469860	-0.878782	-2.873062
H	2.392030	1.279285	-0.658648
H	-5.500585	-1.122994	-1.538302
H	-5.421148	-0.934475	0.914058
H	2.627115	-1.958661	1.193492
H	5.948844	1.576549	2.140090
H	4.430339	-2.379909	2.789183
H	6.114052	-0.632204	3.286042
H	-1.198740	-0.298347	0.704855

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C22	1.337627
F2	C22	1.337663
F3	C22	1.335712
F4	C23	1.343438
O5	C12	1.213880
O6	C14	1.211731
N7	C12	1.346028
N7	C15	1.437399
N7	C11	1.440348
N8	C21	1.395960
N8	C14	1.353563
N8	H36	1.014177
C9	C11	1.538940
C9	C13	1.509545
C9	H28	1.094288
C9	C10	1.529513
C10	C12	1.524237
C10	C14	1.530000
C10	H29	1.099155
C11	H31	1.096751
C11	H30	1.092590
C13	C17	1.391610
C13	C16	1.390669
C15	H32	1.090804
C15	H33	1.086541
C15	H34	1.092717
C16	H43	1.079283
C16	C18	1.386523
C17	C19	1.386198
C17	H35	1.083230
C18	C22	1.499960
C18	C20	1.387909
C19	C20	1.383756
C19	H37	1.081679
C20	H38	1.081602
C21	C24	1.394053
C21	C23	1.395086
C23	C25	1.374829
C24	C26	1.387857
C24	H39	1.076864
C25	H40	1.081651
C25	C27	1.387421
C26	C27	1.384170
C26	H41	1.081424
C27	H42	1.081062

Total SCF energy

	Value	Units
Total Energy	-1393.20350385	Eh
Nuclear Repulsion	2484.02406541	Eh
Electronic Energy	-3877.22756926	Eh
One Electron Energy	-6847.13268186	Eh
Two Electron Energy	2969.90511260	Eh
Potential Energy	-2781.00757508	Eh
Kinetic Energy	1387.80407123	Eh
Virial Ratio	2.00389063
Dispersion correction	-0.020607489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.52688	-8.39929	-0.87241
y	-0.61655	0.68661	0.07005
z	-27.83603	26.05067	-1.78536
μ [Debye]			5.05398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.20350385	Eh
Final Single Point Energy	-1393.22411134
Nuclear Repulsion	2484.02406541	Eh
Dispersion correction	-0.020607489	Eh

Report data

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