tetflupyrolimet_CONF15_water

Title:	tetflupyrolimet_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370253
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_CONF15_water
F	-4.960188	0.958199	2.301499
F	-4.378648	1.966375	0.494596
F	-6.002076	0.555730	0.470538
F	3.769635	-1.871045	1.495876
O	0.752371	2.461784	-0.937883
O	2.329228	-1.176971	-1.018627
N	-0.315463	1.025456	-2.363220
N	2.628299	0.429481	0.538844
C	-0.495618	-0.923957	-1.029701
C	0.409670	0.115975	-0.354742
C	-0.712908	-0.362483	-2.448146
C	0.307303	1.359771	-1.231675
C	-1.779060	-1.145498	-0.272640
C	1.872515	-0.292483	-0.313769
C	-0.512777	1.910669	-3.482138
C	-2.663697	-0.098191	-0.017945
C	-2.096744	-2.413908	0.195101
C	-3.833010	-0.324030	0.690104
C	-3.270475	-2.640925	0.902765
C	-4.143812	-1.599451	1.154981
C	4.027616	0.281260	0.604285
C	-4.785543	0.791578	0.982883
C	4.586492	-0.896662	1.079165
C	4.879762	1.304043	0.209401
C	5.951437	-1.085978	1.142708
C	6.255230	1.142570	0.285114
C	6.788809	-0.054841	0.740793
H	0.015377	-1.882346	-1.101402
H	0.079416	0.369034	0.655781
H	-0.100677	-0.888497	-3.184264
H	-1.752493	-0.439878	-2.770432
H	0.017277	1.539292	-4.360156
H	-0.139066	2.902841	-3.244944
H	-1.572270	1.986758	-3.727346
H	-1.418758	-3.237179	0.006257
H	2.216155	1.233466	0.991649
H	-3.501154	-3.635457	1.259894
H	-5.054757	-1.785380	1.709816
H	4.454773	2.227592	-0.162163
H	6.351075	-2.022039	1.510041
H	6.907798	1.946898	-0.025033
H	7.860611	-0.190991	0.789180
H	-2.430518	0.897776	-0.371486

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	1.340527
F2	C22	1.335715
F3	C22	1.340923
F4	C23	1.338031
O5	C12	1.224268
O6	C14	1.219726
N7	C15	1.440317
N7	C11	1.446219
N7	C12	1.334166
N8	C21	1.408666
N8	H36	1.010587
N8	C14	1.348848
C9	C11	1.540926
C9	C13	1.506468
C9	C10	1.535114
C9	H28	1.088470
C10	C14	1.519353
C10	C12	1.525293
C10	H29	1.092824
C11	H30	1.092423
C11	H31	1.091144
C13	C17	1.388729
C13	C16	1.394383
C15	H33	1.086428
C15	H34	1.090157
C15	H32	1.090777
C16	C18	1.385507
C16	H43	1.082273
C17	C19	1.389233
C17	H35	1.083098
C18	C22	1.495868
C18	C20	1.392626
C19	H37	1.081595
C19	C20	1.382389
C20	H38	1.082697
C21	C24	1.388586
C21	C23	1.387571
C23	C25	1.379476
C24	C26	1.386982
C24	H39	1.082413
C25	H40	1.082060
C25	C27	1.387794
C26	H41	1.081194
C26	C27	1.387856
C27	H42	1.081498

Solvation input


CPCM Dielectric	-0.04782099Eh
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	-1393.21855637	Eh
Nuclear Repulsion	2466.40629559	Eh
Electronic Energy	-3859.62485196	Eh
One Electron Energy	-6812.59577639	Eh
Two Electron Energy	2952.97092443	Eh
Potential Energy	-2780.99595423	Eh
Kinetic Energy	1387.77739786	Eh
Virial Ratio	2.00392077
Dispersion correction	-0.021272595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.87205	-21.76470	0.10734
y	-2.71804	2.07366	-0.64438
z	-15.95733	15.45360	-0.50373
μ [Debye]			2.09679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.21855637	Eh
Final Single Point Energy	-1393.23982897
CPCM Dielectric	-0.04782099	Eh
Nuclear Repulsion	2466.40629559	Eh
Dispersion correction	-0.021272595	Eh

Report data

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