flurtamone_CONF5_gas

Title:	flurtamone_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358097
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_CONF5_gas
H	-4.828371	1.056562	-0.917073
C	-3.800579	0.913203	-0.614634
C	-3.336740	-0.338842	-0.229812
C	-4.259816	-1.520991	-0.279516
C	-2.016290	-0.512487	0.158503
C	-1.134595	0.569931	0.183112
C	-1.608821	1.817685	-0.227798
H	-0.928194	2.659313	-0.282615
C	-2.927900	1.987356	-0.614020
F	-4.177621	-2.156006	-1.453402
F	-5.539909	-1.163335	-0.120143
F	-3.982309	-2.417037	0.671879
H	-3.275285	2.961597	-0.931057
H	-1.656005	-1.487590	0.455525
C	2.480823	-0.340730	0.902588
O	2.238935	0.863135	1.627942
C	0.978539	1.237753	1.417453
C	0.248915	0.394252	0.612824
C	1.119257	-0.696471	0.275983
O	0.916187	-1.704302	-0.358385
N	0.604053	2.364849	2.027234
C	1.422550	3.079635	2.981119
H	-0.381266	2.567407	2.001160
H	0.937525	4.026579	3.202695
H	2.404909	3.296996	2.567382
H	1.555437	2.533305	3.916903
C	3.551649	-0.167249	-0.133735
C	4.143833	-1.306646	-0.668273
H	3.847708	-2.285043	-0.312156
C	5.103303	-1.198269	-1.661172
H	5.555785	-2.092675	-2.068123
C	5.483502	0.050493	-2.130467
H	6.235417	0.136226	-2.903624
C	4.893746	1.187470	-1.601739
H	5.182926	2.165900	-1.962245
C	3.930226	1.081886	-0.609441
H	3.484032	1.982444	-0.209993
H	2.766311	-1.110649	1.625379

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	1.080915
C2	C9	1.383970
C2	C3	1.389551
C3	C4	1.500672
C3	C5	1.387274
C4	F11	1.338639
C4	F10	1.337164
C4	F12	1.336062
C5	C6	1.396288
C5	H14	1.081135
C6	C7	1.396649
C6	C18	1.459320
C7	H8	1.083788
C7	C9	1.384892
C9	H13	1.081820
C15	H38	1.093940
C15	C19	1.540470
C15	C27	1.500243
C15	O16	1.426162
O16	C17	1.331631
C17	N21	1.335072
C17	C18	1.375236
C18	C19	1.435491
C19	O20	1.208049
N21	H23	1.006262
N21	C22	1.445944
C22	H26	1.091708
C22	H25	1.087866
C22	H24	1.086760
C27	C28	1.390913
C27	C36	1.389228
C28	H29	1.082483
C28	C30	1.384983
C30	C32	1.387154
C30	H31	1.081809
C32	H33	1.081896
C32	C34	1.385670
C34	H35	1.082088
C34	C36	1.387146
C36	H37	1.081505

Total SCF energy

	Value	Units
Total Energy	-1199.22177387	Eh
Nuclear Repulsion	1998.88509599	Eh
Electronic Energy	-3198.10686985	Eh
One Electron Energy	-5612.74343916	Eh
Two Electron Energy	2414.63656931	Eh
Potential Energy	-2393.75551876	Eh
Kinetic Energy	1194.53374489	Eh
Virial Ratio	2.00392457
Dispersion correction	-0.017204989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.62784	-31.63072	0.99712
y	20.64424	-18.16384	2.48040
z	4.51153	-3.22810	1.28343
μ [Debye]			7.53755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.22177387	Eh
Final Single Point Energy	-1199.23897885
Nuclear Repulsion	1998.88509599	Eh
Dispersion correction	-0.017204989	Eh

Report data

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