Novaluron_CONF30_water

Title:	Novaluron_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343442
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_CONF30_water
Cl	2.421547	-2.131414	-0.085383
F	3.752733	2.272280	-1.033835
F	3.820282	0.244378	-1.745078
F	5.709541	1.735911	0.814167
F	-6.466124	-1.169538	-1.759821
F	-6.713626	1.715654	1.905570
F	7.727245	-0.223079	1.139900
F	7.786198	-0.554142	-0.976439
F	7.049743	-2.097941	0.330906
O	3.313753	0.619228	0.401461
O	5.801117	-0.376652	0.030704
O	-2.593648	-2.131404	0.222487
O	-4.525889	1.518763	0.071651
N	-2.209630	0.116346	0.085846
N	-4.367558	-0.751278	0.179241
C	1.947576	0.497255	0.246559
C	-0.816302	0.172442	0.124864
C	4.052127	1.009771	-0.662615
C	1.392375	-0.756668	0.049646
C	1.116002	1.596798	0.369647
C	0.019374	-0.933489	-0.010802
C	-0.253122	1.436247	0.309087
C	5.533031	0.952722	-0.285935
C	-6.534123	0.282797	0.069675
C	-2.986413	-0.981899	0.162238
C	-5.052564	0.421744	0.102096
C	-7.198820	-0.477744	-0.882924
C	-7.324222	0.997546	0.962033
C	-8.573651	-0.527520	-0.970650
C	-8.701142	0.965525	0.925613
C	-9.317083	0.202325	-0.056030
C	7.082498	-0.793589	0.126195
H	1.532830	2.578720	0.546493
H	-0.372730	-1.923986	-0.168133
H	-0.893249	2.302175	0.419308
H	6.155958	1.334871	-1.099160
H	-2.692005	1.010758	0.087993
H	-4.904448	-1.606763	0.246886
H	-9.049850	-1.119296	-1.740297
H	-9.279043	1.525786	1.647600
H	-10.396539	0.174221	-0.106844

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	1.722601
F2	C18	1.349581
F3	C18	1.345847
F4	C23	1.361898
F5	C27	1.335803
F6	C28	1.333705
F7	C32	1.329954
F8	C32	1.329786
F9	C32	1.320725
O10	C16	1.380330
O10	C18	1.352767
O11	C32	1.350886
O11	C23	1.392611
O12	C25	1.216247
O13	C26	1.217277
N14	C17	1.395003
N14	C25	1.347357
N14	H37	1.016200
N15	C25	1.400370
N15	H38	1.012265
N15	C26	1.360575
C16	C20	1.384074
C16	C19	1.385405
C17	C21	1.392782
C17	C22	1.395820
C18	C23	1.529124
C19	C21	1.385659
C20	C22	1.379835
C20	H33	1.081291
C21	H34	1.076839
C22	H35	1.082471
C23	H36	1.093348
C24	C26	1.488413
C24	C28	1.389757
C24	C27	1.388413
C27	C29	1.378526
C28	C30	1.377774
C29	C31	1.386324
C29	H39	1.081351
C30	C31	1.387617
C30	H40	1.081262
C31	H41	1.081017

Solvation input


CPCM Dielectric	-0.04242310Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2322.90707551	Eh
Nuclear Repulsion	3397.14237306	Eh
Electronic Energy	-5720.04944857	Eh
One Electron Energy	-9962.60560165	Eh
Two Electron Energy	4242.55615307	Eh
Potential Energy	-4638.57354133	Eh
Kinetic Energy	2315.66646582	Eh
Virial Ratio	2.00312679
Dispersion correction	-0.019077594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.30915	48.67805	-3.63109
y	5.08137	-3.97493	1.10644
z	1.19527	-1.69071	-0.49544
μ [Debye]			9.73031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90707551	Eh
Final Single Point Energy	-2322.92615311
CPCM Dielectric	-0.0424231	Eh
Nuclear Repulsion	3397.14237306	Eh
Dispersion correction	-0.019077594	Eh

Report data

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