Novaluron_CONF33_water

Title:	Novaluron_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343440
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_CONF33_water
Cl	2.267799	-1.668374	1.027745
F	3.611072	1.337301	1.076095
F	4.036941	2.395925	-0.747568
F	6.267144	1.719898	0.566447
F	-6.730601	-0.204138	-2.103158
F	-6.107615	-0.180983	2.521759
F	7.803883	-0.806746	0.541259
F	6.508815	-1.863115	-0.801007
F	6.440384	-2.289099	1.305851
O	3.420588	0.252870	-0.867915
O	5.609577	-0.424379	0.642060
O	-2.805440	2.162671	-1.581689
O	-4.221231	-1.106800	0.516342
N	-2.130370	0.239157	-0.548331
N	-4.371885	0.859265	-0.627532
C	2.040252	0.298704	-0.801659
C	-0.743352	0.313999	-0.683567
C	4.110396	1.182146	-0.163032
C	1.372488	-0.569763	0.050629
C	1.312209	1.152196	-1.606520
C	-0.006481	-0.566039	0.110493
C	-0.072527	1.166454	-1.558463
C	5.577330	0.753735	-0.099149
C	-6.369804	-0.182868	0.204518
C	-3.040335	1.143575	-0.962574
C	-4.888076	-0.204377	0.046039
C	-7.246066	-0.203942	-0.870456
C	-6.932167	-0.210740	1.473599
C	-8.614937	-0.248118	-0.712400
C	-8.293560	-0.241965	1.683624
C	-9.128713	-0.263835	0.575666
C	6.585444	-1.326818	0.414317
H	1.822378	1.806051	-2.300845
H	-0.515591	-1.242297	0.785501
H	-0.602814	1.837562	-2.212525
H	5.991450	0.650470	-1.105518
H	-2.486141	-0.535627	0.004914
H	-5.016679	1.578577	-0.933015
H	-9.263174	-0.273670	-1.577506
H	-8.691155	-0.249177	2.689236
H	-10.199771	-0.294229	0.718989

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	1.721419
F2	C18	1.344929
F3	C18	1.349199
F4	C23	1.361004
F5	C27	1.336136
F6	C28	1.333946
F7	C32	1.330858
F8	C32	1.330601
F9	C32	1.319795
O10	C16	1.382685
O10	C18	1.355083
O11	C32	1.348547
O11	C23	1.392258
O12	C25	1.215334
O13	C26	1.216649
N14	C17	1.395603
N14	C25	1.348186
N14	H37	1.016338
N15	C25	1.402181
N15	H38	1.013158
N15	C26	1.360693
C16	C20	1.380687
C16	C19	1.387998
C17	C22	1.393603
C17	C21	1.395699
C18	C23	1.529546
C19	C21	1.380273
C20	H33	1.081613
C20	C22	1.385643
C21	H34	1.082660
C22	H35	1.076749
C23	H36	1.093132
C24	C27	1.387029
C24	C26	1.490334
C24	C28	1.388379
C27	C29	1.378674
C28	C30	1.377852
C29	C31	1.386841
C29	H39	1.081329
C30	C31	1.387635
C30	H40	1.081383
C31	H41	1.081032

Solvation input


CPCM Dielectric	-0.04169526Eh
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	-2322.90745374	Eh
Nuclear Repulsion	3415.43383065	Eh
Electronic Energy	-5738.34128439	Eh
One Electron Energy	-9998.82700870	Eh
Two Electron Energy	4260.48572431	Eh
Potential Energy	-4638.56379017	Eh
Kinetic Energy	2315.65633643	Eh
Virial Ratio	2.00313134
Dispersion correction	-0.019427127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.44997	46.86153	-3.58844
y	5.23227	-5.21872	0.01355
z	-7.27648	6.48924	-0.78723
μ [Debye]			9.33807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90745374	Eh
Final Single Point Energy	-2322.92688087
CPCM Dielectric	-0.04169526	Eh
Nuclear Repulsion	3415.43383065	Eh
Dispersion correction	-0.019427127	Eh

Report data

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