tetflupyrolimet_CONF1_gas

Title:	tetflupyrolimet_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370293
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_CONF1_gas
F	-4.860758	1.559383	0.231329
F	-5.844397	0.233055	1.616307
F	-4.016695	1.221725	2.177175
F	4.096894	1.924527	1.393484
O	0.881081	2.195708	-0.544907
O	2.031514	-1.859641	-0.930755
N	-0.404685	1.221930	-2.168287
N	2.687328	0.051855	0.127300
C	-0.622642	-0.979808	-1.340389
C	0.368549	-0.183008	-0.484301
C	-0.837161	-0.090784	-2.581188
C	0.331587	1.233569	-1.040368
C	-1.897530	-1.270655	-0.592263
C	1.789551	-0.763536	-0.477902
C	-0.562431	2.364477	-3.026086
C	-2.701310	-0.243591	-0.110116
C	-2.275830	-2.584210	-0.338878
C	-3.849809	-0.523135	0.618044
C	-3.426029	-2.865884	0.380509
C	-4.216949	-1.838064	0.866896
C	4.032791	-0.201092	0.398305
C	-4.650505	0.621246	1.162390
C	4.746243	0.794287	1.067149
C	4.718388	-1.369480	0.069141
C	6.072847	0.663500	1.403617
C	6.056966	-1.511765	0.406236
C	6.739151	-0.506625	1.069790
H	-0.171482	-1.925276	-1.639209
H	0.048419	-0.141229	0.562315
H	-0.243270	-0.443646	-3.431333
H	-1.882703	-0.072099	-2.897397
H	-0.023138	2.227072	-3.966273
H	-0.171235	3.246795	-2.526636
H	-1.616275	2.527760	-3.256051
H	-1.658330	-3.395601	-0.704277
H	2.353236	0.979589	0.363059
H	-3.706678	-3.893459	0.568175
H	-5.109007	-2.068593	1.431715
H	4.207935	-2.164451	-0.447888
H	6.570569	1.471132	1.923074
H	6.566564	-2.427911	0.140571
H	7.781760	-0.625547	1.329501
H	-2.427029	0.787773	-0.301308

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	1.338350
F2	C22	1.334957
F3	C22	1.338685
F4	C23	1.343723
O5	C12	1.213728
O6	C14	1.210400
N7	C11	1.442477
N7	C15	1.437399
N7	C12	1.347009
N8	H36	1.013849
N8	C14	1.355410
N8	C21	1.395599
C9	H28	1.089380
C9	C13	1.506527
C9	C11	1.541416
C9	C10	1.533048
C10	H29	1.095278
C10	C14	1.535025
C10	C12	1.522257
C11	H31	1.092472
C11	H30	1.095429
C13	C16	1.390463
C13	C17	1.390231
C15	H34	1.090932
C15	H33	1.086724
C15	H32	1.092551
C16	H43	1.084203
C16	C18	1.388313
C17	C19	1.385574
C17	H35	1.083133
C18	C20	1.387717
C18	C22	1.499011
C19	H37	1.081616
C19	C20	1.385114
C20	H38	1.080709
C21	C24	1.394103
C21	C23	1.395402
C23	C25	1.374843
C24	H39	1.076968
C24	C26	1.387685
C25	H40	1.081588
C25	C27	1.387297
C26	H41	1.081477
C26	C27	1.384192
C27	H42	1.081030

Total SCF energy

	Value	Units
Total Energy	-1393.20464692	Eh
Nuclear Repulsion	2463.71312335	Eh
Electronic Energy	-3856.91777027	Eh
One Electron Energy	-6806.23904991	Eh
Two Electron Energy	2949.32127964	Eh
Potential Energy	-2781.01461774	Eh
Kinetic Energy	1387.80997082	Eh
Virial Ratio	2.00388719
Dispersion correction	-0.020806478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.61329	-19.77925	-0.16596
y	-10.11340	9.25691	-0.85649
z	-17.32439	16.29648	-1.02791
μ [Debye]			3.42692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.20464692	Eh
Final Single Point Energy	-1393.2254534
Nuclear Repulsion	2463.71312335	Eh
Dispersion correction	-0.020806478	Eh

Report data

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