Novaluron_CONF110_gas

Title:	Novaluron_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343539
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_CONF110_gas
Cl	2.678465	-0.397832	2.671319
F	5.997413	1.402252	0.657565
F	4.885587	2.570223	-0.779576
F	5.745970	0.138635	-1.663886
F	-5.275914	-1.233884	-2.361111
F	-6.099767	0.006332	2.062141
F	3.742136	-2.795085	0.446076
F	4.472430	-2.513789	-1.557872
F	2.608970	-1.635957	-0.970526
O	3.886437	1.639767	0.984222
O	4.489745	-0.847621	-0.077425
O	-2.166418	2.114028	-1.575950
O	-3.538202	-0.898792	0.900177
N	-1.510455	0.676933	0.083819
N	-3.696448	0.705402	-0.709469
C	2.562478	1.430414	0.693502
C	-0.159994	0.986749	0.238662
C	4.830099	1.481468	0.025499
C	1.868114	0.492850	1.449247
C	1.876249	2.159264	-0.263418
C	0.523088	0.276146	1.224886
C	0.530066	1.940778	-0.506660
C	4.634890	0.261162	-0.895967
C	-5.635911	-0.598839	-0.142328
C	-2.388531	1.233687	-0.781898
C	-4.187726	-0.296847	0.074747
C	-6.125847	-1.091951	-1.342802
C	-6.538892	-0.477925	0.905910
C	-7.447307	-1.449699	-1.515707
C	-7.870865	-0.812566	0.774929
C	-8.313516	-1.302790	-0.444093
C	3.837259	-1.934115	-0.543892
H	2.388397	2.925364	-0.829053
H	0.006646	-0.461710	1.826059
H	0.030903	2.522330	-1.263043
H	3.775220	0.410211	-1.556319
H	-1.885428	-0.051585	0.683729
H	-4.326430	1.159838	-1.353477
H	-7.783018	-1.839463	-2.466315
H	-8.542866	-0.691917	1.612811
H	-9.353051	-1.575508	-0.560685

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	1.715647
F2	C18	1.329814
F3	C18	1.355217
F4	C23	1.356175
F5	C27	1.333973
F6	C28	1.328234
F7	C32	1.315429
F8	C32	1.329519
F9	C32	1.334020
O10	C18	1.354513
O10	C16	1.371574
O11	C32	1.350481
O11	C23	1.385813
O12	C25	1.206173
O13	C26	1.210601
N14	C17	1.394169
N14	H37	1.015498
N14	C25	1.352944
N15	C26	1.364130
N15	C25	1.412437
N15	H38	1.009027
C16	C19	1.390078
C16	C20	1.384857
C17	C22	1.393506
C17	C21	1.394344
C18	C23	1.541542
C19	C21	1.380722
C20	H33	1.081271
C20	C22	1.385320
C21	H34	1.082845
C22	H35	1.076792
C23	H36	1.094218
C24	C28	1.388812
C24	C27	1.387204
C24	C26	1.495179
C27	C29	1.379904
C28	C30	1.379599
C29	C31	1.385733
C29	H39	1.080867
C30	C31	1.386461
C30	H40	1.080827
C31	H41	1.081019

Total SCF energy

	Value	Units
Total Energy	-2322.89110177	Eh
Nuclear Repulsion	3548.15882833	Eh
Electronic Energy	-5871.04993011	Eh
One Electron Energy	-10263.31207840	Eh
Two Electron Energy	4392.26214829	Eh
Potential Energy	-4638.62475326	Eh
Kinetic Energy	2315.73365148	Eh
Virial Ratio	2.00309079
Dispersion correction	-0.021511190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.57747	39.16418	-3.41329
y	6.57874	-6.89956	-0.32082
z	-3.39221	2.83435	-0.55786
μ [Debye]			8.82875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89110177	Eh
Final Single Point Energy	-2322.91261297
Nuclear Repulsion	3548.15882833	Eh
Dispersion correction	-0.021511190	Eh

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