Novaluron_CONF29_gas

Title:	Novaluron_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343529
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_CONF29_gas
Cl	1.906433	-1.444956	2.080029
F	4.225475	1.158155	-1.333060
F	3.527529	-0.851292	-0.979612
F	5.227722	-1.152455	1.110359
F	-6.897134	2.115637	0.123952
F	-6.340153	-2.514641	-0.128169
F	8.009793	-1.331113	0.300579
F	8.002881	0.756343	-0.173415
F	8.144740	-0.703761	-1.752601
O	3.239385	0.692069	0.606138
O	6.249661	-0.478852	-0.773302
O	-2.783738	1.878007	-1.717096
O	-4.500491	-0.647664	1.063836
N	-2.283950	0.501435	0.043470
N	-4.463400	0.737341	-0.742449
C	1.878307	0.662484	0.405281
C	-0.894167	0.608452	0.115116
C	4.046533	0.223087	-0.375460
C	1.125791	-0.292322	1.074564
C	1.238165	1.586156	-0.399230
C	-0.248443	-0.314556	0.937070
C	-0.138139	1.568700	-0.554749
C	5.400925	-0.112908	0.259252
C	-6.557640	-0.193745	-0.000469
C	-3.101990	1.099041	-0.853376
C	-5.079127	-0.061315	0.176315
C	-7.420968	0.893031	0.013063
C	-7.137010	-1.454028	-0.096171
C	-8.791725	0.757624	-0.068764
C	-8.501485	-1.635682	-0.190370
C	-9.321954	-0.518551	-0.171537
C	7.585381	-0.440610	-0.589590
H	1.816403	2.344585	-0.908697
H	-0.816753	-1.070727	1.463604
H	-0.607032	2.298388	-1.192924
H	5.771708	0.748274	0.824086
H	-2.731879	-0.138458	0.691843
H	-5.028471	1.175259	-1.454374
H	-9.424792	1.633311	-0.045593
H	-8.908181	-2.633556	-0.274712
H	-10.393598	-0.645305	-0.237308

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	1.717244
F2	C18	1.350322
F3	C18	1.337406
F4	C23	1.354637
F5	C27	1.334715
F6	C28	1.326991
F7	C32	1.328729
F8	C32	1.334243
F9	C32	1.317090
O10	C18	1.354609
O10	C16	1.376137
O11	C32	1.348837
O11	C23	1.385798
O12	C25	1.205854
O13	C26	1.210916
N14	C17	1.395737
N14	C25	1.353017
N14	H37	1.015131
N15	C25	1.413000
N15	H38	1.008918
N15	C26	1.364221
C16	C20	1.382096
C16	C19	1.387759
C17	C22	1.393691
C17	C21	1.394457
C18	C23	1.533013
C19	C21	1.381274
C20	H33	1.081263
C20	C22	1.385173
C21	H34	1.082594
C22	H35	1.076835
C23	H36	1.094601
C24	C28	1.390375
C24	C26	1.494922
C24	C27	1.388020
C27	C29	1.379857
C28	C30	1.379733
C29	H39	1.080805
C29	C31	1.385759
C30	H40	1.080864
C30	C31	1.386184
C31	H41	1.081117

Total SCF energy

	Value	Units
Total Energy	-2322.89427415	Eh
Nuclear Repulsion	3371.03697961	Eh
Electronic Energy	-5693.93125376	Eh
One Electron Energy	-9909.62636262	Eh
Two Electron Energy	4215.69510886	Eh
Potential Energy	-4638.63205736	Eh
Kinetic Energy	2315.73778321	Eh
Virial Ratio	2.00309037
Dispersion correction	-0.018917392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.15605	50.17913	-2.97692
y	7.77474	-7.39471	0.38002
z	-1.25175	1.26321	0.01146
μ [Debye]			7.62819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89427415	Eh
Final Single Point Energy	-2322.91319154
Nuclear Repulsion	3371.03697961	Eh
Dispersion correction	-0.018917392	Eh

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