Novaluron_CONF43_gas

Title:	Novaluron_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343517
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_CONF43_gas
Cl	2.260301	2.715323	0.066290
F	3.873825	-1.575850	1.238430
F	3.714526	0.466434	1.905290
F	6.264852	-0.321351	1.684364
F	-6.407607	-1.924775	1.796229
F	-6.686616	1.061890	-1.779387
F	8.122956	-0.649872	-0.479860
F	6.908776	0.488452	-1.828645
F	7.104905	-1.639811	-2.094297
O	3.353689	0.008094	-0.246457
O	5.912559	-0.942103	-0.446344
O	-2.773067	2.346796	0.231230
O	-4.371242	-1.437288	-0.203452
N	-2.200128	0.144920	-0.039475
N	-4.423310	0.816947	0.109324
C	1.981342	0.048147	-0.138920
C	-0.806242	0.185498	-0.059743
C	4.069999	-0.299198	0.859999
C	1.333814	1.268491	-0.015454
C	1.225320	-1.108364	-0.219754
C	-0.049775	1.352412	0.017658
C	-0.152286	-1.041671	-0.178584
C	5.553124	-0.058065	0.559601
C	-6.489431	-0.418645	0.015920
C	-3.057338	1.181929	0.102093
C	-4.995645	-0.411540	-0.047604
C	-7.142048	-1.230499	0.935830
C	-7.286575	0.294814	-0.867559
C	-8.517683	-1.314637	1.002050
C	-8.664816	0.229155	-0.848046
C	-9.271015	-0.579750	0.099849
C	7.004055	-0.681077	-1.196437
H	1.714851	-2.065148	-0.333579
H	-0.519011	2.318407	0.106772
H	-0.726591	-1.957641	-0.241884
H	5.706761	0.989546	0.281331
H	-2.630014	-0.770435	-0.131544
H	-5.027041	1.613519	0.247369
H	-8.984501	-1.945257	1.745490
H	-9.244739	0.794829	-1.563479
H	-10.349870	-0.640656	0.134999

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	1.719995
F2	C18	1.345933
F3	C18	1.343572
F4	C23	1.356823
F5	C27	1.327294
F6	C28	1.334086
F7	C32	1.329058
F8	C32	1.332878
F9	C32	1.317382
O10	C16	1.377136
O10	C18	1.353430
O11	C23	1.386594
O11	C32	1.349866
O12	C25	1.205986
O13	C26	1.210920
N14	C17	1.394624
N14	C25	1.352863
N14	H37	1.015457
N15	C25	1.413911
N15	H38	1.008997
N15	C26	1.364322
C16	C19	1.387002
C16	C20	1.384060
C17	C21	1.392811
C17	C22	1.395609
C18	C23	1.532333
C19	C21	1.386527
C20	C22	1.379834
C20	H33	1.080755
C21	H34	1.077622
C22	H35	1.082975
C23	H36	1.094773
C24	C26	1.495153
C24	C27	1.389694
C24	C28	1.387443
C27	C29	1.379796
C28	C30	1.379942
C29	H39	1.080881
C29	C31	1.386194
C30	H40	1.080806
C30	C31	1.385752
C31	H41	1.081144

Total SCF energy

	Value	Units
Total Energy	-2322.89615802	Eh
Nuclear Repulsion	3379.95082882	Eh
Electronic Energy	-5702.84698684	Eh
One Electron Energy	-9927.31472872	Eh
Two Electron Energy	4224.46774187	Eh
Potential Energy	-4638.61641029	Eh
Kinetic Energy	2315.72025227	Eh
Virial Ratio	2.00309878
Dispersion correction	-0.018931732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.45300	49.26121	-3.19179
y	-1.40614	1.17158	-0.23455
z	-0.27700	0.08977	-0.18723
μ [Debye]			8.14868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89615802	Eh
Final Single Point Energy	-2322.91508975
Nuclear Repulsion	3379.95082882	Eh
Dispersion correction	-0.018931732	Eh

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