flurtamone_CONF8_water

Title:	flurtamone_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358081
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_water
H	-5.090384	-0.175708	0.751646
C	-4.012275	-0.110837	0.811864
C	-3.202310	-0.484941	-0.254878
C	-3.842820	-0.977683	-1.515331
C	-1.822174	-0.377042	-0.169684
C	-1.212068	0.072886	1.006611
C	-2.037123	0.411266	2.082681
H	-1.607422	0.707001	3.030991
C	-3.416946	0.340091	1.977554
F	-3.025294	-1.739525	-2.249783
F	-4.237900	0.031500	-2.306337
F	-4.934070	-1.712152	-1.261633
H	-4.032407	0.618324	2.822315
H	-1.206838	-0.635002	-1.019566
C	2.549058	-0.351391	0.927467
O	2.331848	0.793058	1.745776
C	1.026490	1.043002	1.808881
C	0.244496	0.128475	1.101035
C	1.146818	-0.794214	0.517038
O	0.942399	-1.782701	-0.182572
N	0.683883	2.105598	2.506136
C	1.630217	3.001819	3.142568
H	-0.289730	2.366427	2.515505
H	2.306698	2.462586	3.801383
H	1.066245	3.706064	3.744298
H	2.214063	3.560977	2.412687
C	3.406526	-0.023791	-0.259534
C	4.069419	-1.064319	-0.903568
H	4.004475	-2.071142	-0.509466
C	4.826277	-0.816491	-2.039446
H	5.338557	-1.632800	-2.531512
C	4.933635	0.475367	-2.536822
H	5.530064	0.671515	-3.418109
C	4.276289	1.514932	-1.893863
H	4.359439	2.525341	-2.272453
C	3.509384	1.268888	-0.762883
H	3.000904	2.093913	-0.280885
H	3.017391	-1.127801	1.539288

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	1.081736
C2	C3	1.390660
C2	C9	1.384408
C3	C5	1.386966
C3	C4	1.497261
C4	F11	1.341726
C4	F10	1.337225
C4	F12	1.339639
C5	H14	1.080500
C5	C6	1.399405
C6	C7	1.397549
C6	C18	1.460680
C7	H8	1.082310
C7	C9	1.385651
C9	H13	1.081585
C15	H38	1.093834
C15	C19	1.526703
C15	C27	1.500515
C15	O16	1.423578
O16	C17	1.330569
C17	C18	1.396037
C17	N21	1.316303
C18	C19	1.416542
C19	O20	1.228148
N21	H23	1.007989
N21	C22	1.450450
C22	H25	1.084483
C22	H26	1.089156
C22	H24	1.087399
C27	C28	1.391728
C27	C36	1.391028
C28	H29	1.083156
C28	C30	1.387253
C30	C32	1.388454
C30	H31	1.082091
C32	H33	1.082067
C32	C34	1.387874
C34	H35	1.082206
C34	C36	1.388451
C36	H37	1.082377

Solvation input


CPCM Dielectric	-0.04871522Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.5200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1199.24254841	Eh
Nuclear Repulsion	2006.24898540	Eh
Electronic Energy	-3205.49153381	Eh
One Electron Energy	-5628.51887340	Eh
Two Electron Energy	2423.02733959	Eh
Potential Energy	-2393.73245035	Eh
Kinetic Energy	1194.48990194	Eh
Virial Ratio	2.00397881
Dispersion correction	-0.017208116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.00061	-27.96609	1.03452
y	15.39745	-11.82546	3.57199
z	15.45966	-12.20915	3.25051
μ [Debye]			12.55431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.24254841	Eh
Final Single Point Energy	-1199.25975653
CPCM Dielectric	-0.04871522	Eh
Nuclear Repulsion	2006.2489854	Eh
Dispersion correction	-0.017208116	Eh

Report data

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