tetflupyrolimet_CONF24_water

Title:	tetflupyrolimet_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370249
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_CONF24_water
F	-5.540451	-2.116643	0.896316
F	-5.936426	-0.065081	1.387105
F	-5.548804	-0.627591	-0.653856
F	2.946490	-1.428448	2.012554
O	2.116642	2.182024	-2.386368
O	1.839302	-1.170285	-0.763726
N	-0.108272	1.836178	-2.799440
N	2.855961	0.611661	0.180147
C	-0.629927	0.271307	-1.148698
C	0.698178	0.944048	-0.821735
C	-1.258502	1.252113	-2.144613
C	1.020354	1.727002	-2.092055
C	-1.516108	-0.074246	0.018161
C	1.837035	0.013789	-0.468017
C	-0.265401	2.661709	-3.968516
C	-2.877038	-0.285541	-0.204036
C	-1.023795	-0.233603	1.308364
C	-3.719854	-0.632644	0.840006
C	-1.868184	-0.589175	2.352869
C	-3.217676	-0.788704	2.128722
C	4.061789	-0.053335	0.475064
C	-5.181054	-0.856677	0.608966
C	4.089215	-1.081530	1.406463
C	5.252187	0.319361	-0.135145
C	5.255795	-1.742952	1.730402
C	6.438242	-0.323943	0.185353
C	6.437516	-1.356132	1.112922
H	-0.413740	-0.652656	-1.694449
H	0.572390	1.691120	-0.027149
H	-1.898616	0.756912	-2.874488
H	-1.852274	2.021132	-1.640440
H	-0.773424	2.106030	-4.755878
H	0.706271	2.974954	-4.339969
H	-0.854616	3.551602	-3.741099
H	0.025453	-0.079174	1.525663
H	2.844161	1.617979	0.273730
H	-1.465993	-0.709117	3.349690
H	-3.865512	-1.061653	2.951992
H	5.239025	1.118615	-0.865278
H	5.240460	-2.540456	2.461743
H	7.358717	-0.024342	-0.296620
H	7.358949	-1.864941	1.361462
H	-3.271115	-0.176345	-1.205925

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	1.341361
F2	C22	1.342651
F3	C22	1.335080
F4	C23	1.339223
O5	C12	1.222912
O6	C14	1.220443
N7	C12	1.336454
N7	C15	1.439767
N7	C11	1.446706
N8	C14	1.347508
N8	H36	1.010729
N8	C21	1.408267
C9	C13	1.505418
C9	C11	1.532623
C9	H28	1.094664
C9	C10	1.524253
C10	C14	1.512446
C10	C12	1.526606
C10	H29	1.097864
C11	H31	1.094598
C11	H30	1.089811
C13	C17	1.390105
C13	C16	1.395044
C15	H34	1.091239
C15	H32	1.089406
C15	H33	1.086391
C16	C18	1.385945
C16	H43	1.082128
C17	C19	1.389394
C17	H35	1.082584
C18	C22	1.496220
C18	C20	1.391879
C19	H37	1.081571
C19	C20	1.382455
C20	H38	1.082574
C21	C23	1.387603
C21	C24	1.388634
C23	C25	1.379610
C24	H39	1.082624
C24	C26	1.386826
C25	H40	1.082177
C25	C27	1.388300
C26	H41	1.081357
C26	C27	1.387732
C27	H42	1.081526

Solvation input


CPCM Dielectric	-0.05392914Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1393.22044997	Eh
Nuclear Repulsion	2452.99771813	Eh
Electronic Energy	-3846.21816810	Eh
One Electron Energy	-6785.80557986	Eh
Two Electron Energy	2939.58741176	Eh
Potential Energy	-2780.98203018	Eh
Kinetic Energy	1387.76158021	Eh
Virial Ratio	2.00393358
Dispersion correction	-0.021256908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.78898	-26.62852	0.16046
y	13.07535	-11.13504	1.94031
z	-11.96866	12.30850	0.33984
μ [Debye]			5.02353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.22044997	Eh
Final Single Point Energy	-1393.24170688
CPCM Dielectric	-0.05392914	Eh
Nuclear Repulsion	2452.99771813	Eh
Dispersion correction	-0.021256908	Eh

Report data

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