Novaluron_CONF135_octanol

Title:	Novaluron_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343499
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_CONF135_octanol
Cl	2.097777	-2.141945	-2.377967
F	4.799159	1.863905	-0.916784
F	5.625816	0.042413	-1.727879
F	4.138315	-1.422124	0.101081
F	-6.533761	-1.078664	-1.736057
F	-5.626019	0.523609	2.560485
F	7.019083	0.183618	2.536916
F	5.255543	-1.021233	2.812733
F	5.092807	1.114338	2.768066
O	3.516242	0.360841	-1.946714
O	5.647615	0.043412	0.894845
O	-2.281650	2.454053	0.349312
O	-4.023591	-1.203259	-0.436811
N	-1.836972	0.369364	-0.474731
N	-3.966770	0.968202	0.241476
C	2.214287	0.408998	-1.505386
C	-0.482045	0.454194	-0.788085
C	4.555971	0.546939	-1.102703
C	1.421856	-0.717907	-1.688469
C	1.648250	1.553576	-0.975412
C	0.086848	-0.695531	-1.338935
C	0.313823	1.584029	-0.605157
C	4.408260	-0.100642	0.283728
C	-6.023564	-0.270713	0.395565
C	-2.625901	1.330421	0.047896
C	-4.580102	-0.228498	0.029753
C	-6.957211	-0.749700	-0.516215
C	-6.500389	0.079224	1.652370
C	-8.297253	-0.866371	-0.216978
C	-7.829084	-0.033544	2.002424
C	-8.722380	-0.506851	1.053344
C	5.737862	0.077073	2.239562
H	2.243257	2.448500	-0.851003
H	-0.519378	-1.579294	-1.495729
H	-0.085666	2.494213	-0.191355
H	3.593692	0.349056	0.858081
H	-2.288696	-0.518921	-0.674648
H	-4.530143	1.737350	0.580777
H	-8.992016	-1.228929	-0.962589
H	-8.155752	0.239392	2.996677
H	-9.769423	-0.597500	1.308124

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	1.720512
F2	C18	1.352075
F3	C18	1.337894
F4	C23	1.361082
F5	C27	1.332495
F6	C28	1.336665
F7	C32	1.319583
F8	C32	1.329448
F9	C32	1.330914
O10	C18	1.352044
O10	C16	1.375564
O11	C23	1.389322
O11	C32	1.348162
O12	C25	1.213223
O13	C26	1.215543
N14	C17	1.393275
N14	C25	1.348769
N14	H37	1.016401
N15	C26	1.361284
N15	H38	1.011980
N15	C25	1.402357
C16	C20	1.382508
C16	C19	1.389741
C17	C22	1.394057
C17	C21	1.396045
C18	C23	1.537326
C19	C21	1.380189
C20	H33	1.081850
C20	C22	1.385176
C21	H34	1.083112
C22	H35	1.076689
C23	H36	1.093449
C24	C26	1.489692
C24	C27	1.390132
C24	C28	1.389020
C27	C29	1.377994
C28	C30	1.378653
C29	C31	1.386977
C29	H39	1.081702
C30	H40	1.081548
C30	C31	1.386633
C31	H41	1.081401

Solvation input


CPCM Dielectric	-0.03550185Eh
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	-2322.91515669	Eh
Nuclear Repulsion	3434.72498507	Eh
Electronic Energy	-5757.64014176	Eh
One Electron Energy	-10036.47889476	Eh
Two Electron Energy	4278.83875299	Eh
Potential Energy	-4638.59255281	Eh
Kinetic Energy	2315.67739612	Eh
Virial Ratio	2.00312555
Dispersion correction	-0.019703148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.86286	43.48295	-4.37991
y	5.85267	-5.38716	0.46551
z	-1.28110	2.39392	1.11281
μ [Debye]			11.54734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91515669	Eh
Final Single Point Energy	-2322.93485984
CPCM Dielectric	-0.03550185	Eh
Nuclear Repulsion	3434.72498507	Eh
Dispersion correction	-0.019703148	Eh

Report data

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