flurtamone_CONF8_octanol

Title:	flurtamone_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358088
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_octanol
H	-5.095853	-0.171110	0.758829
C	-4.017208	-0.107431	0.815181
C	-3.210663	-0.500679	-0.247523
C	-3.858621	-1.012561	-1.497310
C	-1.830325	-0.394363	-0.167719
C	-1.215762	0.075878	0.998821
C	-2.037829	0.432385	2.071559
H	-1.604601	0.741294	3.014643
C	-3.418105	0.360672	1.971724
F	-3.040108	-1.769212	-2.235047
F	-4.276920	-0.013919	-2.289995
F	-4.937475	-1.759136	-1.224589
H	-4.031325	0.652229	2.814152
H	-1.216691	-0.671949	-1.012628
C	2.548112	-0.345692	0.918389
O	2.326178	0.798020	1.736836
C	1.021107	1.044767	1.797378
C	0.240605	0.135332	1.087297
C	1.145736	-0.790498	0.500592
O	0.942212	-1.774806	-0.195567
N	0.675146	2.103680	2.503755
C	1.615033	2.999862	3.147081
H	-0.292291	2.385752	2.475672
H	2.319733	2.453583	3.770806
H	1.050588	3.669995	3.788515
H	2.171078	3.600506	2.426393
C	3.414932	-0.018290	-0.262513
C	4.040686	-1.065566	-0.933094
H	3.938083	-2.079935	-0.567060
C	4.804768	-0.817542	-2.063613
H	5.285878	-1.640260	-2.576707
C	4.959170	0.481079	-2.529929
H	5.561864	0.676981	-3.407395
C	4.340778	1.527020	-1.860481
H	4.459423	2.543278	-2.214107
C	3.566139	1.281171	-0.734724
H	3.089467	2.113453	-0.233749
H	3.011944	-1.122651	1.533629

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	1.081991
C2	C3	1.390863
C2	C9	1.384065
C3	C5	1.386724
C3	C4	1.497945
C4	F11	1.341868
C4	F10	1.336690
C4	F12	1.340029
C5	H14	1.080496
C5	C6	1.399868
C6	C7	1.397733
C6	C18	1.460263
C7	H8	1.082829
C7	C9	1.385739
C9	H13	1.082002
C15	H38	1.094224
C15	C19	1.529400
C15	C27	1.501032
C15	O16	1.423793
O16	C17	1.329571
C17	C18	1.393008
C17	N21	1.319073
C18	C19	1.421494
C19	O20	1.222670
N21	H23	1.008111
N21	C22	1.449275
C22	H25	1.085870
C22	H26	1.090573
C22	H24	1.088143
C27	C28	1.392133
C27	C36	1.390844
C28	H29	1.083260
C28	C30	1.386871
C30	C32	1.388419
C30	H31	1.082403
C32	H33	1.082388
C32	C34	1.387286
C34	H35	1.082547
C34	C36	1.388465
C36	H37	1.082075

Solvation input


CPCM Dielectric	-0.03843041Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.6280
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1199.24988735	Eh
Nuclear Repulsion	2005.10894089	Eh
Electronic Energy	-3204.35882824	Eh
One Electron Energy	-5626.07917033	Eh
Two Electron Energy	2421.72034209	Eh
Potential Energy	-2393.73507076	Eh
Kinetic Energy	1194.48518341	Eh
Virial Ratio	2.00398892
Dispersion correction	-0.017174728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.11366	-28.05516	1.05849
y	15.64030	-12.33569	3.30460
z	15.36482	-12.34973	3.01510
μ [Debye]			11.68443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.24988735	Eh
Final Single Point Energy	-1199.26706207
CPCM Dielectric	-0.03843041	Eh
Nuclear Repulsion	2005.10894089	Eh
Dispersion correction	-0.017174728	Eh

Report data

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