Novaluron_CONF9_gas

Title:	Novaluron_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343505
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_CONF9_gas
Cl	2.222601	-1.625277	1.112009
F	4.036549	1.732044	-1.711472
F	3.705816	-0.385330	-1.508818
F	6.005417	1.585571	0.252619
F	-6.236711	-0.296852	-2.352930
F	-6.598355	-0.321885	2.293812
F	6.825871	-1.914847	-1.037401
F	6.432904	-2.516533	0.993057
F	7.840447	-0.941780	0.577512
O	3.386961	0.937603	0.268788
O	5.647103	-0.627513	0.342890
O	-2.885066	2.655276	-0.764064
O	-4.206063	-1.046363	0.536455
N	-2.156410	0.647425	0.068080
N	-4.413297	1.065920	-0.295970
C	2.015788	0.891006	0.169242
C	-0.770269	0.803561	0.084153
C	4.119755	0.703552	-0.837563
C	1.342599	-0.259887	0.555793
C	1.289123	1.992751	-0.240791
C	-0.037181	-0.301884	0.515237
C	-0.095071	1.965051	-0.286453
C	5.588133	0.507358	-0.452150
C	-6.374489	-0.290883	-0.025557
C	-3.081766	1.537719	-0.355656
C	-4.890616	-0.147469	0.103010
C	-6.995521	-0.392008	-1.260430
C	-7.174705	-0.420159	1.099994
C	-8.353525	-0.597982	-1.393018
C	-8.537490	-0.619397	1.016095
C	-9.116249	-0.708551	-0.240899
C	6.679694	-1.482935	0.216289
H	1.808872	2.900650	-0.514328
H	-0.542532	-1.210202	0.818172
H	-0.632250	2.840664	-0.609558
H	6.196230	0.425734	-1.359208
H	-2.519036	-0.245671	0.387030
H	-5.077915	1.755670	-0.613602
H	-8.797702	-0.676439	-2.375241
H	-9.128495	-0.704720	1.916990
H	-10.182137	-0.868787	-0.323905

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	1.716994
F2	C18	1.352197
F3	C18	1.344467
F4	C23	1.354019
F5	C27	1.333568
F6	C28	1.329300
F7	C32	1.334037
F8	C32	1.316282
F9	C32	1.330668
O10	C16	1.375571
O10	C18	1.347509
O11	C32	1.346855
O11	C23	1.386902
O12	C25	1.205994
O13	C26	1.210164
N14	C17	1.395000
N14	H37	1.015306
N14	C25	1.352205
N15	C25	1.413906
N15	H38	1.009139
N15	C26	1.363573
C16	C20	1.382032
C16	C19	1.388222
C17	C22	1.393664
C17	C21	1.394726
C18	C23	1.530741
C19	C21	1.381015
C20	C22	1.385224
C20	H33	1.081315
C21	H34	1.082678
C22	H35	1.076873
C23	H36	1.095079
C24	C26	1.496321
C24	C27	1.385936
C24	C28	1.387056
C27	C29	1.379920
C28	C30	1.379825
C29	H39	1.080838
C29	C31	1.386128
C30	H40	1.080823
C30	C31	1.386703
C31	H41	1.081056

Total SCF energy

	Value	Units
Total Energy	-2322.89435603	Eh
Nuclear Repulsion	3410.23287503	Eh
Electronic Energy	-5733.12723106	Eh
One Electron Energy	-9988.03956754	Eh
Two Electron Energy	4254.91233648	Eh
Potential Energy	-4638.63790102	Eh
Kinetic Energy	2315.74354499	Eh
Virial Ratio	2.00308791
Dispersion correction	-0.019372848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.47825	47.70916	-2.76909
y	9.00121	-9.01364	-0.01243
z	-1.69763	1.23404	-0.46359
μ [Debye]			7.13649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89435603	Eh
Final Single Point Energy	-2322.91372888
Nuclear Repulsion	3410.23287503	Eh
Dispersion correction	-0.019372848	Eh

Report data

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