tetflupyrolimet_CONF31_water

Title:	tetflupyrolimet_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370248
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_CONF31_water
F	-5.191648	0.121912	2.899333
F	-5.186119	-1.723346	1.801518
F	-3.500832	-1.200525	3.029756
F	4.511608	-0.828352	-1.192204
O	1.500963	2.184959	-2.342684
O	1.900994	-1.300080	-0.266722
N	0.186603	0.478295	-3.112464
N	2.680037	0.778490	0.160710
C	-0.656235	-0.416925	-1.090144
C	0.484090	0.574154	-0.813286
C	-0.598594	-0.629045	-2.613346
C	0.794496	1.200912	-2.168899
C	-1.980740	0.104589	-0.594987
C	1.747587	-0.091180	-0.283868
C	0.313180	0.702755	-4.529640
C	-2.572090	-0.487753	0.513844
C	-2.624137	1.184001	-1.196567
C	-3.779139	-0.012995	1.015179
C	-3.832055	1.650659	-0.703574
C	-4.419800	1.055134	0.402748
C	3.910795	0.397807	0.724884
C	-4.410696	-0.697169	2.185402
C	4.812239	-0.409701	0.042444
C	4.277685	0.871107	1.980205
C	6.024521	-0.776876	0.591140
C	5.502326	0.535833	2.535670
C	6.370946	-0.298590	1.846101
H	-0.463417	-1.363671	-0.588977
H	0.188723	1.366725	-0.120580
H	-0.122557	-1.579213	-2.866643
H	-1.588393	-0.627907	-3.073082
H	-0.667410	0.855173	-4.980967
H	0.783310	-0.155273	-5.012069
H	0.922269	1.582322	-4.718472
H	-2.187411	1.673900	-2.058213
H	2.431247	1.755988	0.225942
H	-4.321876	2.487489	-1.182776
H	-5.363658	1.432665	0.771954
H	3.590594	1.510304	2.520156
H	6.695058	-1.415321	0.030745
H	5.770558	0.917906	3.511034
H	7.323289	-0.574895	2.277490
H	-2.073617	-1.328007	0.981494

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	1.338087
F2	C22	1.342269
F3	C22	1.339460
F4	C23	1.337910
O5	C12	1.223783
O6	C14	1.218715
N7	C11	1.446325
N7	C12	1.334925
N7	C15	1.440414
N8	H36	1.010769
N8	C21	1.406406
N8	C14	1.350348
C9	C11	1.538981
C9	H28	1.088428
C9	C13	1.507140
C9	C10	1.535978
C10	H29	1.093276
C10	C12	1.525406
C10	C14	1.522950
C11	H30	1.092515
C11	H31	1.091357
C13	C17	1.393194
C13	C16	1.389270
C15	H34	1.086409
C15	H33	1.090858
C15	H32	1.090176
C16	C18	1.390575
C16	H43	1.083143
C17	C19	1.385597
C17	H35	1.083127
C18	C20	1.387955
C18	C22	1.495453
C19	C20	1.387099
C19	H37	1.081593
C20	H38	1.081532
C21	C23	1.389386
C21	C24	1.390846
C23	C25	1.380403
C24	C26	1.385892
C24	H39	1.082688
C25	C27	1.386973
C25	H40	1.082254
C26	H41	1.081325
C26	C27	1.387901
C27	H42	1.081387

Solvation input


CPCM Dielectric	-0.05107465Eh
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	-1393.21824296	Eh
Nuclear Repulsion	2449.82766189	Eh
Electronic Energy	-3843.04590484	Eh
One Electron Energy	-6779.47205725	Eh
Two Electron Energy	2936.42615241	Eh
Potential Energy	-2780.96984151	Eh
Kinetic Energy	1387.75159855	Eh
Virial Ratio	2.00393921
Dispersion correction	-0.021030487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.79039	-18.24431	-0.45392
y	8.83412	-7.81391	1.02021
z	-19.53736	18.97225	-0.56511
μ [Debye]			3.18104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.21824296	Eh
Final Single Point Energy	-1393.23927344
CPCM Dielectric	-0.05107465	Eh
Nuclear Repulsion	2449.82766189	Eh
Dispersion correction	-0.021030487	Eh

Report data

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