Novaluron_CONF77_gas

Title:	Novaluron_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343509
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_CONF77_gas
Cl	3.230579	-0.775142	-2.540737
F	4.550281	2.473693	0.878887
F	6.044933	1.723916	-0.494749
F	5.782137	0.112350	1.578932
F	-6.261026	0.290872	-1.734776
F	-4.870168	-0.932962	2.542546
F	1.905217	-1.066383	2.127481
F	3.875758	-1.882670	2.419731
F	2.961600	-1.979103	0.487447
O	3.994610	1.639667	-1.116257
O	3.562544	0.010313	1.287778
O	-1.739886	-1.383822	-2.037330
O	-3.649339	1.109982	0.650816
N	-1.427495	0.482793	-0.747647
N	-3.471096	-0.629722	-0.808919
C	2.652006	1.365467	-1.021072
C	-0.066971	0.741520	-0.913883
C	4.808623	1.518502	-0.034529
C	2.151179	0.248266	-1.671548
C	1.773614	2.201807	-0.353098
C	0.805036	-0.075126	-1.628683
C	0.430940	1.889679	-0.296170
C	4.788929	0.140932	0.654751
C	-5.523827	-0.305612	0.395515
C	-2.134616	-0.550188	-1.260541
C	-4.128804	0.146091	0.098357
C	-6.554408	-0.182170	-0.522548
C	-5.849288	-0.788770	1.654612
C	-7.858389	-0.519952	-0.222089
C	-7.137298	-1.143493	1.998081
C	-8.137278	-0.999569	1.048225
C	3.090515	-1.222300	1.575737
H	2.136526	3.098310	0.128576
H	0.456221	-0.958438	-2.137547
H	-0.239120	2.547333	0.243528
H	4.971601	-0.643780	-0.086509
H	-1.931801	1.089677	-0.108793
H	-3.959349	-1.422909	-1.197365
H	-8.634630	-0.402119	-0.964906
H	-7.348722	-1.521544	2.988405
H	-9.153196	-1.267262	1.303156

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	1.722776
F2	C18	1.346647
F3	C18	1.335088
F4	C23	1.356978
F5	C27	1.333918
F6	C28	1.329622
F7	C32	1.316686
F8	C32	1.328541
F9	C32	1.331820
O10	C16	1.373620
O10	C18	1.359203
O11	C23	1.386292
O11	C32	1.350950
O12	C25	1.205885
O13	C26	1.210035
N14	C17	1.394848
N14	H37	1.015267
N14	C25	1.352823
N15	C25	1.412964
N15	H38	1.009171
N15	C26	1.362944
C16	C20	1.384639
C16	C19	1.386393
C17	C22	1.395620
C17	C21	1.392209
C18	C23	1.540517
C19	C21	1.385107
C20	H33	1.080478
C20	C22	1.379651
C21	H34	1.077430
C22	H35	1.082942
C23	H36	1.094810
C24	C26	1.496138
C24	C27	1.385704
C24	C28	1.387333
C27	C29	1.380123
C28	C30	1.379409
C29	H39	1.080838
C29	C31	1.386185
C30	H40	1.080909
C30	C31	1.386687
C31	H41	1.081082

Total SCF energy

	Value	Units
Total Energy	-2322.89059206	Eh
Nuclear Repulsion	3584.72946003	Eh
Electronic Energy	-5907.62005209	Eh
One Electron Energy	-10336.65892143	Eh
Two Electron Energy	4429.03886934	Eh
Potential Energy	-4638.63265049	Eh
Kinetic Energy	2315.74205843	Eh
Virial Ratio	2.00308693
Dispersion correction	-0.021964072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.52940	36.56140	-2.96800
y	2.71416	-3.12863	-0.41447
z	-3.68483	4.04661	0.36179
μ [Debye]			7.67256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89059206	Eh
Final Single Point Energy	-2322.91255613
Nuclear Repulsion	3584.72946003	Eh
Dispersion correction	-0.021964072	Eh

Report data

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