Novaluron_CONF29_octanol

Title:	Novaluron_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343486
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H9ClF8N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Novaluron_CONF29_octanol
Cl	1.783177	-1.452027	2.295252
F	4.383665	1.657151	-0.783943
F	3.734687	-0.285612	-1.463905
F	5.187538	-1.528306	0.445669
F	-6.868992	2.195331	0.008595
F	-6.445382	-2.457124	0.085035
F	8.068074	-1.320570	-0.013935
F	8.017235	0.777611	0.420755
F	8.374523	0.106830	-1.591592
O	3.214546	0.368259	0.608691
O	6.383887	-0.098080	-0.811996
O	-2.743187	1.454444	-1.975143
O	-4.562566	-0.535926	1.154045
N	-2.310099	0.429764	0.020463
N	-4.478464	0.627779	-0.802222
C	1.864498	0.420500	0.356170
C	-0.914870	0.468429	0.070933
C	4.135547	0.393583	-0.376505
C	1.061046	-0.398318	1.139795
C	1.268240	1.267271	-0.560886
C	-0.312651	-0.372552	1.006175
C	-0.109934	1.293076	-0.711447
C	5.424772	-0.214085	0.185992
C	-6.601471	-0.127363	0.042658
C	-3.106327	0.875749	-0.972549
C	-5.121051	-0.031670	0.199850
C	-7.431219	0.983169	-0.022142
C	-7.219004	-1.372133	0.038605
C	-8.804812	0.882082	-0.091360
C	-8.586311	-1.524018	-0.038815
C	-9.372567	-0.382862	-0.100881
C	7.691987	-0.136516	-0.488295
H	1.859844	1.941322	-1.164558
H	-0.919208	-1.019022	1.628136
H	-0.533997	1.974434	-1.430120
H	5.707290	0.285572	1.116610
H	-2.769998	-0.082574	0.767988
H	-5.034563	0.958227	-1.581194
H	-9.415834	1.773520	-0.131131
H	-9.025368	-2.512468	-0.050765
H	-10.447900	-0.481818	-0.157099

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.722457
F2	C18	1.350619
F3	C18	1.343292
F4	C23	1.360474
F5	C27	1.336556
F6	C28	1.333361
F7	C32	1.329828
F8	C32	1.329581
F9	C32	1.319976
O10	C18	1.348887
O10	C16	1.374455
O11	C23	1.389006
O11	C32	1.348104
O12	C25	1.213241
O13	C26	1.215182
N14	C17	1.396677
N14	C25	1.348686
N14	H37	1.016263
N15	C26	1.360860
N15	C25	1.404728
N15	H38	1.012541
C16	C20	1.383306
C16	C19	1.389268
C17	C22	1.392869
C17	C21	1.394487
C18	C23	1.532242
C19	C21	1.380421
C20	H33	1.081092
C20	C22	1.386614
C21	H34	1.082899
C22	H35	1.077297
C23	H36	1.093400
C24	C26	1.491814
C24	C28	1.389538
C24	C27	1.387790
C27	C29	1.379046
C28	C30	1.377894
C29	H39	1.081476
C29	C31	1.386550
C30	H40	1.081641
C30	C31	1.387187
C31	H41	1.081339

Solvation input


CPCM Dielectric	-0.03422299Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2322.91682797	Eh
Nuclear Repulsion	3352.47878088	Eh
Electronic Energy	-5675.39560885	Eh
One Electron Energy	-9872.56216925	Eh
Two Electron Energy	4197.16656040	Eh
Potential Energy	-4638.57527680	Eh
Kinetic Energy	2315.65844884	Eh
Virial Ratio	2.00313448
Dispersion correction	-0.018753688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.73885	50.20510	-3.53375
y	5.42273	-4.90725	0.51548
z	-1.36242	1.64909	0.28667
μ [Debye]			9.10634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91682797	Eh
Final Single Point Energy	-2322.93558165
CPCM Dielectric	-0.03422299	Eh
Nuclear Repulsion	3352.47878088	Eh
Dispersion correction	-0.018753688	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License