flurtamone_CONF3_gas

Title:	flurtamone_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358099
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_CONF3_gas
H	-4.604392	-2.189868	0.285896
C	-3.604349	-1.786644	0.370867
C	-3.298116	-0.526496	-0.124058
C	-4.391909	0.300168	-0.726493
C	-2.008619	-0.026884	-0.015637
C	-1.003007	-0.757416	0.624728
C	-1.322499	-2.031432	1.102290
H	-0.560156	-2.631421	1.576843
C	-2.604332	-2.535051	0.969160
F	-5.176418	-0.419256	-1.534693
F	-3.927230	1.333413	-1.437046
F	-5.184294	0.813411	0.226044
H	-2.828907	-3.524768	1.343621
H	-1.766743	0.922239	-0.476353
C	2.688967	0.047600	1.000375
O	2.017571	1.303177	1.083483
C	0.707049	1.091450	0.984851
C	0.343633	-0.223720	0.788486
C	1.562726	-0.983444	0.820929
O	1.760114	-2.173915	0.745106
N	-0.053523	2.179643	1.111819
C	0.459743	3.489611	1.448360
H	-1.041000	2.018381	1.215822
H	0.847395	3.541216	2.467345
H	-0.351950	4.205574	1.352153
H	1.250337	3.787682	0.763151
C	3.692127	0.009582	-0.109784
C	4.734468	-0.905992	-0.025781
H	4.826630	-1.537784	0.848622
C	5.653666	-1.018954	-1.055711
H	6.461335	-1.734550	-0.977963
C	5.539718	-0.215868	-2.180367
H	6.259370	-0.299846	-2.983781
C	4.500062	0.697051	-2.268245
H	4.403773	1.325809	-3.143487
C	3.576639	0.808967	-1.239932
H	2.770365	1.524910	-1.326648
H	3.180770	-0.124815	1.963009

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	1.081617
C2	C3	1.388057
C2	C9	1.384955
C3	C5	1.387144
C3	C4	1.497559
C4	F12	1.341126
C4	F11	1.337313
C4	F10	1.336493
C5	H14	1.082404
C5	C6	1.398213
C6	C18	1.457768
C6	C7	1.397590
C7	H8	1.079979
C7	C9	1.383637
C9	H13	1.081755
C15	C27	1.496739
C15	O16	1.426237
C15	H38	1.094651
C15	C19	1.537424
O16	C17	1.331174
C17	C18	1.378515
C17	N21	1.333700
C18	C19	1.436809
C19	O20	1.209104
N21	C22	1.446623
N21	H23	1.005949
C22	H25	1.086602
C22	H26	1.087840
C22	H24	1.091452
C27	C36	1.389096
C27	C28	1.389895
C28	H29	1.082698
C28	C30	1.385078
C30	C32	1.386644
C30	H31	1.081874
C32	H33	1.081862
C32	C34	1.386372
C34	H35	1.081969
C34	C36	1.386601
C36	H37	1.081745

Total SCF energy

	Value	Units
Total Energy	-1199.22285704	Eh
Nuclear Repulsion	2002.04643654	Eh
Electronic Energy	-3201.26929358	Eh
One Electron Energy	-5618.82045237	Eh
Two Electron Energy	2417.55115880	Eh
Potential Energy	-2393.76942263	Eh
Kinetic Energy	1194.54656559	Eh
Virial Ratio	2.00391470
Dispersion correction	-0.017094780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.28334	-30.73541	0.54793
y	3.35823	-1.86249	1.49573
z	5.30651	-4.53052	0.77599
μ [Debye]			4.50379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.22285704	Eh
Final Single Point Energy	-1199.23995182
Nuclear Repulsion	2002.04643654	Eh
Dispersion correction	-0.017094780	Eh

Report data

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