flurtamone_CONF8_gas

Title:	flurtamone_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358094
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H14F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
flurtamone_CONF8_gas
H	-5.057082	-0.215529	0.731838
C	-3.980356	-0.156929	0.820285
C	-3.156042	-0.494915	-0.249393
C	-3.789827	-0.920699	-1.540253
C	-1.780488	-0.418242	-0.128333
C	-1.193378	-0.004079	1.071263
C	-2.028946	0.305605	2.143808
H	-1.599893	0.558848	3.106331
C	-3.408687	0.240023	2.014587
F	-2.904212	-1.392666	-2.418091
F	-4.425532	0.101097	-2.130897
F	-4.703743	-1.877655	-1.342086
H	-4.039629	0.480407	2.859885
H	-1.142892	-0.682095	-0.959040
C	2.584380	-0.337866	0.989020
O	2.326402	0.827874	1.769369
C	1.010362	1.026086	1.815763
C	0.258869	0.067264	1.178668
C	1.189300	-0.865873	0.612826
O	1.000989	-1.870539	-0.032964
N	0.617854	2.123751	2.465030
C	1.522160	3.137922	2.959906
H	-0.356510	2.358183	2.376019
H	2.285254	2.702276	3.600955
H	0.948895	3.842827	3.555941
H	2.016943	3.689714	2.157919
C	3.416314	-0.021863	-0.222564
C	3.829941	-1.077943	-1.030899
H	3.558214	-2.093218	-0.774949
C	4.569806	-0.834417	-2.175348
H	4.877061	-1.663807	-2.798340
C	4.912957	0.463775	-2.524598
H	5.492732	0.652661	-3.418235
C	4.508096	1.515384	-1.719605
H	4.771867	2.531624	-1.981552
C	3.761441	1.276513	-0.574153
H	3.457653	2.112115	0.040634
H	3.094657	-1.064363	1.628878

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.081941
C2	C3	1.392099
C2	C9	1.382293
C3	C5	1.382998
C3	C4	1.499765
C4	F10	1.333292
C4	F12	1.338012
C4	F11	1.340540
C5	C6	1.398306
C5	H14	1.079917
C6	C7	1.394428
C6	C18	1.457960
C7	C9	1.387330
C7	H8	1.083821
C9	H13	1.081851
C15	H38	1.094349
C15	C19	1.538363
C15	C27	1.503299
C15	O16	1.426340
O16	C17	1.331691
C17	C18	1.374762
C17	N21	1.334346
C18	C19	1.434093
C19	O20	1.209074
N21	H23	1.006115
N21	C22	1.446103
C22	H26	1.092002
C22	H24	1.087678
C22	H25	1.086638
C27	C28	1.392766
C27	C36	1.388707
C28	H29	1.081725
C28	C30	1.384366
C30	H31	1.081856
C30	C32	1.387455
C32	H33	1.081852
C32	C34	1.384849
C34	H35	1.082098
C34	C36	1.388025
C36	H37	1.080963

Total SCF energy

	Value	Units
Total Energy	-1199.22191540	Eh
Nuclear Repulsion	2008.94771856	Eh
Electronic Energy	-3208.16963397	Eh
One Electron Energy	-5632.91219952	Eh
Two Electron Energy	2424.74256555	Eh
Potential Energy	-2393.76703751	Eh
Kinetic Energy	1194.54512211	Eh
Virial Ratio	2.00391512
Dispersion correction	-0.017261458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.42188	-27.59942	0.82246
y	15.29444	-13.16247	2.13197
z	14.93771	-13.08240	1.85532
μ [Debye]			7.48167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.2219154	Eh
Final Single Point Energy	-1199.23917686
Nuclear Repulsion	2008.94771856	Eh
Dispersion correction	-0.017261458	Eh

Report data

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