Novaluron_CONF33_gas

Title:	Novaluron_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343526
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_gas
Cl	2.357212	-1.766800	0.676595
F	3.692876	1.462766	1.049776
F	4.238722	2.509474	-0.752818
F	6.454391	1.642882	0.401947
F	-6.535157	-0.833172	-2.021328
F	-6.163076	0.336418	2.469473
F	7.472554	-1.341045	0.121402
F	5.626669	-2.094065	-0.663033
F	6.079546	-2.345379	1.425022
O	3.453231	0.430754	-0.916011
O	5.566425	-0.375454	0.743514
O	-2.833104	2.218098	-1.551400
O	-4.126840	-1.081201	0.592404
N	-2.078580	0.354869	-0.451959
N	-4.345220	0.857249	-0.587943
C	2.084915	0.473025	-0.796371
C	-0.696059	0.454277	-0.608602
C	4.197280	1.289380	-0.177047
C	1.441205	-0.530147	-0.085836
C	1.332653	1.455131	-1.411580
C	0.062926	-0.544434	0.000690
C	-0.049059	1.460822	-1.323467
C	5.615771	0.713590	-0.113560
C	-6.310298	-0.243886	0.220381
C	-3.017729	1.211864	-0.912987
C	-4.818660	-0.218805	0.101732
C	-7.121163	-0.579889	-0.851006
C	-6.929429	0.001690	1.435426
C	-8.494289	-0.662917	-0.742789
C	-8.298801	-0.065379	1.591048
C	-9.072183	-0.401692	0.490053
C	6.182031	-1.522508	0.402506
H	1.827386	2.228730	-1.982374
H	-0.419697	-1.337901	0.557277
H	-0.606526	2.243002	-1.809589
H	5.953841	0.456508	-1.122937
H	-2.424745	-0.439026	0.077295
H	-5.014947	1.526821	-0.936486
H	-9.091894	-0.931019	-1.602525
H	-8.745859	0.141469	2.553062
H	-10.146423	-0.461181	0.595246

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	1.717463
F2	C18	1.337752
F3	C18	1.349763
F4	C23	1.353741
F5	C27	1.333120
F6	C28	1.329885
F7	C32	1.333191
F8	C32	1.330593
F9	C32	1.316495
O10	C16	1.374187
O10	C18	1.355328
O11	C32	1.345730
O11	C23	1.386733
O12	C25	1.205887
O13	C26	1.209587
N14	C17	1.394913
N14	C25	1.352401
N14	H37	1.014992
N15	H38	1.009130
N15	C25	1.411962
N15	C26	1.362971
C16	C20	1.381634
C16	C19	1.387651
C17	C21	1.394532
C17	C22	1.393834
C18	C23	1.532215
C19	C21	1.381066
C20	H33	1.081213
C20	C22	1.384530
C21	H34	1.082730
C22	H35	1.076517
C23	H36	1.095091
C24	C26	1.496560
C24	C27	1.385016
C24	C28	1.385628
C27	C29	1.379884
C28	C30	1.379817
C29	H39	1.080813
C29	C31	1.386398
C30	H40	1.080795
C30	C31	1.386873
C31	H41	1.081016

Total SCF energy

	Value	Units
Total Energy	-2322.89410172	Eh
Nuclear Repulsion	3437.49518930	Eh
Electronic Energy	-5760.38929101	Eh
One Electron Energy	-10042.44799464	Eh
Two Electron Energy	4282.05870362	Eh
Potential Energy	-4638.66220131	Eh
Kinetic Energy	2315.76809959	Eh
Virial Ratio	2.00307717
Dispersion correction	-0.019911182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.40512	46.49355	-2.91157
y	6.22070	-6.28062	-0.05992
z	-6.25946	5.83645	-0.42301
μ [Debye]			7.47988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89410172	Eh
Final Single Point Energy	-2322.9140129
Nuclear Repulsion	3437.4951893	Eh
Dispersion correction	-0.019911182	Eh

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