Novaluron_CONF17_gas

Title:	Novaluron_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343535
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_CONF17_gas
Cl	2.571538	-1.982766	0.132904
F	3.616948	1.208433	1.463161
F	4.028815	2.711130	-0.026999
F	6.322924	1.726537	0.916942
F	-6.534869	-1.360642	-1.627336
F	-6.443085	1.831555	1.773574
F	6.194559	-1.416818	-1.255916
F	6.196659	-2.423081	0.649040
F	7.700388	-0.951225	0.193878
O	3.391540	0.685061	-0.697067
O	5.591524	-0.366728	0.609782
O	-2.444196	-2.066488	0.399993
O	-4.463951	1.453632	-0.413195
N	-2.116210	0.107842	-0.242571
N	-4.245958	-0.737163	0.174300
C	2.030536	0.559400	-0.550466
C	-0.726390	0.189353	-0.336529
C	4.093692	1.385301	0.225919
C	1.507157	-0.672050	-0.186761
C	1.167208	1.607742	-0.816213
C	0.139545	-0.872401	-0.086976
C	-0.197016	1.426509	-0.706510
C	5.555626	0.931783	0.130934
C	-6.436177	0.242141	0.066029
C	-2.853417	-0.966878	0.120734
C	-4.956631	0.395915	-0.090709
C	-7.182592	-0.606484	-0.737996
C	-7.134248	1.023043	0.977564
C	-8.557553	-0.689753	-0.658656
C	-8.507180	0.962644	1.101479
C	-9.210769	0.103895	0.270795
C	6.415859	-1.272130	0.049743
H	1.557865	2.568455	-1.120924
H	-0.232468	-1.843975	0.192811
H	-0.857672	2.259349	-0.913078
H	5.903182	1.020594	-0.903422
H	-2.637099	0.957951	-0.432270
H	-4.753017	-1.561724	0.459417
H	-9.099163	-1.357498	-1.313712
H	-9.010888	1.577989	1.833488
H	-10.287600	0.051221	0.350753

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	1.718450
F2	C18	1.337660
F3	C18	1.351295
F4	C23	1.355798
F5	C27	1.333876
F6	C28	1.328544
F7	C32	1.332161
F8	C32	1.316014
F9	C32	1.331829
O10	C18	1.354716
O10	C16	1.374632
O11	C32	1.346449
O11	C23	1.384455
O12	C25	1.206064
O13	C26	1.210577
N14	C17	1.395375
N14	H37	1.014887
N14	C25	1.352955
N15	H38	1.009109
N15	C25	1.412377
N15	C26	1.363507
C16	C19	1.386606
C16	C20	1.383827
C17	C21	1.392638
C17	C22	1.395592
C18	C23	1.533607
C19	C21	1.385807
C20	H33	1.080940
C20	C22	1.380575
C21	H34	1.077326
C22	H35	1.082940
C23	H36	1.094794
C24	C28	1.388527
C24	C26	1.495751
C24	C27	1.386995
C27	C29	1.379763
C28	C30	1.379835
C29	H39	1.080890
C29	C31	1.385802
C30	H40	1.080837
C30	C31	1.386551
C31	H41	1.081079

Total SCF energy

	Value	Units
Total Energy	-2322.89458389	Eh
Nuclear Repulsion	3429.67999015	Eh
Electronic Energy	-5752.57457404	Eh
One Electron Energy	-10026.95658692	Eh
Two Electron Energy	4274.38201288	Eh
Potential Energy	-4638.62870089	Eh
Kinetic Energy	2315.73411699	Eh
Virial Ratio	2.00309209
Dispersion correction	-0.019763432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.59369	47.54367	-3.05001
y	4.86546	-4.43686	0.42860
z	-3.83377	3.33247	-0.50129
μ [Debye]			7.93171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89458389	Eh
Final Single Point Energy	-2322.91434733
Nuclear Repulsion	3429.67999015	Eh
Dispersion correction	-0.019763432	Eh

Report data

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