Novaluron_CONF34_gas

Title:	Novaluron_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343525
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_CONF34_gas
Cl	1.918181	-0.341889	2.708959
F	3.487917	1.701921	0.827228
F	3.919267	1.260947	-1.233289
F	5.580647	0.089663	1.626825
F	-6.305825	2.091890	-1.053887
F	-6.779859	-1.855194	1.384843
F	8.145289	-0.070164	-0.003127
F	7.357150	0.905410	-1.738286
F	7.560692	-1.238512	-1.718708
O	3.343895	-0.414766	0.127789
O	5.999395	-0.365616	-0.525252
O	-2.711910	-0.500744	-2.426370
O	-4.429284	0.008757	1.308550
N	-2.201130	-0.324512	-0.199359
N	-4.398734	-0.242687	-0.957202
C	1.972353	-0.387347	0.013219
C	-0.806910	-0.374679	-0.202652
C	4.000966	0.756622	0.018010
C	1.185545	-0.352751	1.156279
C	1.362628	-0.444686	-1.225406
C	-0.191591	-0.348808	1.048514
C	-0.016372	-0.441961	-1.348836
C	5.479128	0.564974	0.364635
C	-6.493551	0.103543	0.153154
C	-3.026680	-0.367358	-1.269688
C	-5.007506	-0.039147	0.246654
C	-7.093783	1.178169	-0.485644
C	-7.332036	-0.816737	0.766269
C	-8.462966	1.338429	-0.542923
C	-8.706681	-0.702052	0.726122
C	-9.261811	0.383709	0.066289
C	7.253604	-0.189935	-0.984675
H	1.974306	-0.505333	-2.114958
H	-0.787615	-0.316669	1.951895
H	-0.460186	-0.485687	-2.328728
H	5.987922	1.533849	0.312119
H	-2.653553	-0.220799	0.703338
H	-4.979923	-0.294978	-1.780460
H	-8.887850	2.194147	-1.048429
H	-9.325638	-1.448775	1.202986
H	-10.337032	0.489053	0.028005

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	1.716883
F2	C18	1.345973
F3	C18	1.351580
F4	C23	1.352535
F5	C27	1.333666
F6	C28	1.328882
F7	C32	1.331497
F8	C32	1.333579
F9	C32	1.316291
O10	C16	1.376592
O10	C18	1.347570
O11	C32	1.347210
O11	C23	1.388731
O12	C25	1.206145
O13	C26	1.210066
N14	H37	1.015039
N14	C25	1.352395
N14	C17	1.395126
N15	C25	1.412700
N15	H38	1.009093
N15	C26	1.364295
C16	C19	1.388110
C16	C20	1.381754
C17	C21	1.394526
C17	C22	1.393992
C18	C23	1.530307
C19	C21	1.381352
C20	H33	1.081264
C20	C22	1.384516
C21	H34	1.082763
C22	H35	1.076602
C23	H36	1.095604
C24	C26	1.495805
C24	C27	1.386781
C24	C28	1.387762
C27	C29	1.379720
C28	C30	1.380005
C29	H39	1.080887
C29	C31	1.385923
C30	H40	1.080788
C30	C31	1.386516
C31	H41	1.081047

Total SCF energy

	Value	Units
Total Energy	-2322.89493199	Eh
Nuclear Repulsion	3385.07577380	Eh
Electronic Energy	-5707.97070580	Eh
One Electron Energy	-9937.67020378	Eh
Two Electron Energy	4229.69949798	Eh
Potential Energy	-4638.64001935	Eh
Kinetic Energy	2315.74508736	Eh
Virial Ratio	2.00308749
Dispersion correction	-0.019055550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.50646	48.68650	-2.81995
y	-1.34392	1.75319	0.40927
z	-4.78161	4.48345	-0.29816
μ [Debye]			7.28239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89493199	Eh
Final Single Point Energy	-2322.91398754
Nuclear Repulsion	3385.0757738	Eh
Dispersion correction	-0.019055550	Eh

Report data

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