Novaluron_CONF11_octanol

Title:	Novaluron_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343504
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_CONF11_octanol
Cl	2.010801	-2.019174	1.156339
F	3.529151	1.625067	1.081361
F	4.473413	1.873065	-0.848174
F	5.069748	-0.518056	1.640525
F	-6.577723	2.181005	0.913862
F	-6.482936	-2.308407	-0.359339
F	7.848113	-1.030322	0.559268
F	7.852704	0.584739	-0.851587
F	7.490692	-1.425007	-1.527960
O	3.320134	0.011640	-0.446116
O	5.933382	-0.448257	-0.421784
O	-2.829205	1.886597	-1.806436
O	-4.348524	-0.785771	0.951544
N	-2.215682	0.360531	-0.220183
N	-4.449771	0.817526	-0.664689
C	1.956031	0.176733	-0.404595
C	-0.825960	0.358064	-0.333483
C	4.130377	0.956363	0.083846
C	1.211385	-0.749782	0.312287
C	1.303256	1.190107	-1.079918
C	-0.166004	-0.669859	0.340708
C	-0.078030	1.294453	-1.045109
C	5.408924	0.309656	0.619194
C	-6.484428	-0.058175	0.259992
C	-3.099242	1.072468	-0.948461
C	-4.994000	-0.049943	0.231541
C	-7.232249	1.054668	0.615256
C	-7.182425	-1.227312	-0.010148
C	-8.608874	1.030437	0.692067
C	-8.557599	-1.298742	0.044964
C	-9.262257	-0.157278	0.399618
C	7.268741	-0.571244	-0.546851
H	1.865441	1.914698	-1.653942
H	-0.732956	-1.407415	0.895040
H	-0.546371	2.108543	-1.572152
H	6.092676	1.076739	0.995444
H	-2.612181	-0.310650	0.432293
H	-5.082167	1.349958	-1.249298
H	-9.156210	1.918035	0.979397
H	-9.066010	-2.225344	-0.185216
H	-10.341713	-0.195570	0.451073

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	1.721292
F2	C18	1.343009
F3	C18	1.351546
F4	C23	1.357669
F5	C27	1.336490
F6	C28	1.334161
F7	C32	1.330385
F8	C32	1.330479
F9	C32	1.319374
O10	C16	1.374684
O10	C18	1.352721
O11	C23	1.390368
O11	C32	1.346830
O12	C25	1.213197
O13	C26	1.215108
N14	C17	1.394335
N14	C25	1.348303
N14	H37	1.016573
N15	C25	1.403371
N15	H38	1.012510
N15	C26	1.360851
C16	C19	1.388109
C16	C20	1.381703
C17	C22	1.393784
C17	C21	1.395242
C18	C23	1.529546
C19	C21	1.379999
C20	H33	1.081937
C20	C22	1.385659
C21	H34	1.082916
C22	H35	1.076968
C23	H36	1.094302
C24	C28	1.388185
C24	C26	1.490722
C24	C27	1.387036
C27	C29	1.378979
C28	C30	1.378130
C29	H39	1.081649
C29	C31	1.386760
C30	H40	1.081691
C30	C31	1.387538
C31	H41	1.081360

Solvation input


CPCM Dielectric	-0.03529185Eh
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	-2322.91671806	Eh
Nuclear Repulsion	3387.86865718	Eh
Electronic Energy	-5710.78537524	Eh
One Electron Energy	-9943.69798911	Eh
Two Electron Energy	4232.91261387	Eh
Potential Energy	-4638.61106716	Eh
Kinetic Energy	2315.69434911	Eh
Virial Ratio	2.00311888
Dispersion correction	-0.019215057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.95460	48.64043	-3.31417
y	5.78916	-5.04777	0.74138
z	-2.99577	3.17826	0.18249
μ [Debye]			8.64461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91671806	Eh
Final Single Point Energy	-2322.93593311
CPCM Dielectric	-0.03529185	Eh
Nuclear Repulsion	3387.86865718	Eh
Dispersion correction	-0.019215057	Eh

Report data

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