flurtamone_CONF4_water

Title:	flurtamone_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358084
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_CONF4_water
H	-4.468609	-2.114876	-0.923459
C	-3.500405	-1.693041	-0.685181
C	-3.385445	-0.565643	0.121833
C	-4.624996	0.062074	0.679078
C	-2.137831	-0.040472	0.419715
C	-0.977123	-0.617688	-0.099949
C	-1.102201	-1.750986	-0.903100
H	-0.219128	-2.211789	-1.325291
C	-2.351922	-2.280931	-1.188869
F	-5.326462	-0.793965	1.434999
F	-5.455135	0.474108	-0.290116
F	-4.363079	1.126800	1.442265
H	-2.430316	-3.157364	-1.817675
H	-2.049480	0.812441	1.078740
C	2.560443	0.235450	0.937093
O	1.967956	1.487162	0.590445
C	0.717383	1.272585	0.190152
C	0.336385	-0.066039	0.226423
C	1.463290	-0.794531	0.667358
O	1.621844	-2.000691	0.839612
N	0.036377	2.329674	-0.198485
C	0.569044	3.676438	-0.250682
H	-0.904956	2.177557	-0.526522
H	1.389960	3.759092	-0.961924
H	0.908873	4.012170	0.726973
H	-0.229662	4.334416	-0.575860
C	3.800649	-0.026093	0.137569
C	4.788336	-0.836373	0.687913
H	4.675180	-1.212901	1.697316
C	5.925148	-1.151031	-0.043240
H	6.688856	-1.779836	0.395312
C	6.085487	-0.652125	-1.328527
H	6.975311	-0.889284	-1.896805
C	5.100763	0.157226	-1.879767
H	5.220438	0.551713	-2.880341
C	3.958354	0.465245	-1.154725
H	3.198982	1.092421	-1.604071
H	2.790110	0.252981	2.006529

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	1.082654
C2	C3	1.391227
C2	C9	1.385038
C3	C5	1.386030
C3	C4	1.497009
C4	F12	1.335925
C4	F11	1.340985
C4	F10	1.340251
C5	H14	1.081471
C5	C6	1.396593
C6	C18	1.461553
C6	C7	1.394654
C7	C9	1.387194
C7	H8	1.081851
C9	H13	1.081516
C15	O16	1.427581
C15	H38	1.093960
C15	C19	1.528844
C15	C27	1.498584
O16	C17	1.330493
C17	C18	1.392260
C17	N21	1.316148
C18	C19	1.412459
C19	O20	1.228671
N21	C22	1.449218
N21	H23	1.008393
C22	H26	1.084715
C22	H24	1.089312
C22	H25	1.088122
C27	C28	1.391028
C27	C36	1.391513
C28	H29	1.083269
C28	C30	1.387781
C30	H31	1.082115
C30	C32	1.388012
C32	C34	1.388739
C32	H33	1.082114
C34	C36	1.387681
C34	H35	1.082169
C36	H37	1.082547

Solvation input


CPCM Dielectric	-0.04737473Eh
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	-1199.24286436	Eh
Nuclear Repulsion	1996.49921686	Eh
Electronic Energy	-3195.74208121	Eh
One Electron Energy	-5608.28777787	Eh
Two Electron Energy	2412.54569666	Eh
Potential Energy	-2393.74803037	Eh
Kinetic Energy	1194.50516601	Eh
Virial Ratio	2.00396624
Dispersion correction	-0.017285764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.33517	-33.94900	0.38617
y	4.84518	-1.79269	3.05249
z	-9.22865	7.97506	-1.25359
μ [Debye]			8.44487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.24286436	Eh
Final Single Point Energy	-1199.26015012
CPCM Dielectric	-0.04737473	Eh
Nuclear Repulsion	1996.49921686	Eh
Dispersion correction	-0.017285764	Eh

Report data

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