Novaluron_CONF35_water

Title:	Novaluron_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343438
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_CONF35_water
Cl	1.881964	-2.026635	1.582161
F	3.651465	0.611865	1.001900
F	3.968358	1.326091	-1.000467
F	5.801321	-0.738528	-1.423339
F	-6.882059	-0.553291	-2.036848
F	-6.361851	0.698200	2.438408
F	8.313988	0.059751	-0.255295
F	7.517992	-0.214201	1.715371
F	7.968787	1.766381	1.006212
O	3.228374	-0.760921	-0.708838
O	6.251032	0.782695	0.175539
O	-2.794301	1.432212	-2.123572
O	-4.495323	-0.835341	0.880007
N	-2.285241	-0.063392	-0.473296
N	-4.470653	0.652179	-0.843762
C	1.863866	-0.540564	-0.668825
C	-0.900534	-0.179324	-0.603410
C	4.028541	0.221411	-0.228698
C	1.110765	-1.093600	0.357987
C	1.227542	0.173690	-1.664758
C	-0.258227	-0.917550	0.392037
C	-0.145552	0.358376	-1.644817
C	5.461251	-0.308292	-0.178154
C	-6.562533	0.071576	0.195587
C	-3.116619	0.707131	-1.202615
C	-5.083855	-0.093595	0.115152
C	-7.416688	-0.189776	-0.867714
C	-7.156069	0.424410	1.402089
C	-8.788777	-0.110347	-0.757209
C	-8.521088	0.523954	1.558807
C	-9.331240	0.248949	0.466808
C	7.498416	0.584109	0.653978
H	1.800718	0.579570	-2.487157
H	-0.831656	-1.351843	1.201170
H	-0.599410	0.915670	-2.445827
H	5.539714	-1.145808	0.519555
H	-2.710200	-0.590171	0.284899
H	-5.048071	1.272452	-1.398816
H	-9.417603	-0.330810	-1.608699
H	-8.940672	0.811190	2.513027
H	-10.404893	0.317417	0.572156

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	1.721599
F2	C18	1.344995
F3	C18	1.348913
F4	C23	1.360601
F5	C27	1.335981
F6	C28	1.334054
F7	C32	1.329243
F8	C32	1.328246
F9	C32	1.320259
O10	C16	1.382765
O10	C18	1.354909
O11	C32	1.350669
O11	C23	1.392518
O12	C25	1.215645
O13	C26	1.217194
N14	H37	1.016339
N14	C17	1.395630
N14	C25	1.347888
N15	C25	1.401857
N15	H38	1.013033
N15	C26	1.360776
C16	C20	1.380923
C16	C19	1.388291
C17	C21	1.395869
C17	C22	1.394148
C18	C23	1.528332
C19	C21	1.380685
C20	H33	1.081485
C20	C22	1.385602
C21	H34	1.082648
C22	H35	1.076188
C23	H36	1.092880
C24	C26	1.490047
C24	C27	1.388703
C24	C28	1.390117
C27	C29	1.378821
C28	C30	1.377587
C29	C31	1.386210
C29	H39	1.081231
C30	C31	1.387240
C30	H40	1.081245
C31	H41	1.080980

Solvation input


CPCM Dielectric	-0.04040001Eh
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	-2322.90710061	Eh
Nuclear Repulsion	3365.42180436	Eh
Electronic Energy	-5688.32890498	Eh
One Electron Energy	-9898.50577184	Eh
Two Electron Energy	4210.17686686	Eh
Potential Energy	-4638.56416108	Eh
Kinetic Energy	2315.65706046	Eh
Virial Ratio	2.00313088
Dispersion correction	-0.018794887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.46758	49.58274	-3.88483
y	0.44234	-0.70998	-0.26764
z	-6.16952	6.53521	0.36569
μ [Debye]			9.94142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90710061	Eh
Final Single Point Energy	-2322.9258955
CPCM Dielectric	-0.04040001	Eh
Nuclear Repulsion	3365.42180436	Eh
Dispersion correction	-0.018794887	Eh

Report data

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