flurtamone_CONF1_gas

Title:	flurtamone_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358101
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_CONF1_gas
H	-4.581686	-2.160857	0.259900
C	-3.581767	-1.768620	0.377989
C	-3.217557	-0.556910	-0.185229
C	-4.178924	0.256561	-0.994818
C	-1.925415	-0.070784	-0.024419
C	-0.980108	-0.769241	0.724454
C	-1.354378	-2.001622	1.270577
H	-0.632522	-2.575843	1.833485
C	-2.636040	-2.488291	1.096348
F	-4.326224	1.488162	-0.480462
F	-5.393643	-0.291250	-1.057412
F	-3.751131	0.420279	-2.252819
H	-2.907676	-3.441812	1.529093
H	-1.634512	0.845331	-0.525407
C	2.710516	0.033507	1.086003
O	2.034461	1.282941	1.219489
C	0.725023	1.068641	1.116474
C	0.366294	-0.245679	0.917648
C	1.583573	-1.005838	0.948647
O	1.778096	-2.196744	0.882146
N	-0.044085	2.151325	1.238802
C	0.454435	3.464579	1.581930
H	-1.032380	1.981986	1.324395
H	0.816618	3.522378	2.609960
H	-0.357402	4.177067	1.463039
H	1.260547	3.762981	0.915455
C	3.633913	0.016058	-0.093714
C	4.696046	-0.879985	-0.091655
H	4.867805	-1.509298	0.772406
C	5.532639	-0.978560	-1.191403
H	6.356370	-1.679756	-1.177551
C	5.315081	-0.181366	-2.304804
H	5.969424	-0.255361	-3.163142
C	4.255705	0.712976	-2.310692
H	4.078485	1.337558	-3.176292
C	3.415538	0.810850	-1.212203
H	2.591968	1.511963	-1.237137
H	3.264605	-0.143033	2.012458

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	1.080571
C2	C3	1.384957
C2	C9	1.388656
C3	C5	1.389895
C3	C4	1.497129
C4	F12	1.338797
C4	F10	1.342796
C4	F11	1.334000
C5	H14	1.083919
C5	C6	1.393649
C6	C18	1.457477
C6	C7	1.398961
C7	H8	1.080588
C7	C9	1.381977
C9	H13	1.081784
C15	C27	1.498232
C15	O16	1.426869
C15	H38	1.093846
C15	C19	1.539190
O16	C17	1.330851
C17	C18	1.376828
C17	N21	1.333678
C18	C19	1.435469
C19	O20	1.208519
N21	C22	1.445993
N21	H23	1.006344
C22	H25	1.086671
C22	H26	1.087681
C22	H24	1.091496
C27	C36	1.389388
C27	C28	1.389613
C28	H29	1.082653
C28	C30	1.385298
C30	C32	1.386547
C30	H31	1.081850
C32	H33	1.081843
C32	C34	1.386420
C34	H35	1.082023
C34	C36	1.386412
C36	H37	1.081873

Total SCF energy

	Value	Units
Total Energy	-1199.22301717	Eh
Nuclear Repulsion	2010.35447799	Eh
Electronic Energy	-3209.57749516	Eh
One Electron Energy	-5635.46673054	Eh
Two Electron Energy	2425.88923538	Eh
Potential Energy	-2393.77227894	Eh
Kinetic Energy	1194.54926177	Eh
Virial Ratio	2.00391257
Dispersion correction	-0.017293040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.46192	-29.05594	0.40598
y	3.64710	-2.16338	1.48372
z	7.05954	-6.19243	0.86711
μ [Debye]			4.48835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.22301717	Eh
Final Single Point Energy	-1199.24031021
Nuclear Repulsion	2010.35447799	Eh
Dispersion correction	-0.017293040	Eh

Report data

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