Novaluron_CONF139_water

Title:	Novaluron_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343457
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_CONF139_water
Cl	2.833256	-1.166552	2.583501
F	5.841001	0.116189	1.168782
F	5.731921	2.130490	0.420465
F	5.658444	0.315056	-1.500909
F	-5.973432	-1.087528	1.848651
F	-5.002176	-0.151290	-2.621072
F	2.005403	-0.389554	-1.622301
F	2.574785	-2.342454	-0.923061
F	3.588019	-1.448913	-2.600397
O	4.039860	1.298161	1.541735
O	3.921848	-0.720566	-0.522474
O	-2.088051	2.582750	-0.474612
O	-3.361729	-1.219487	0.555710
N	-1.367206	0.620431	0.449251
N	-3.562070	0.894920	-0.273916
C	2.695773	1.172155	1.253390
C	-0.024385	0.894323	0.711641
C	5.002840	1.016883	0.624860
C	2.002607	0.058179	1.708237
C	2.014427	2.160042	0.571638
C	0.656835	-0.081285	1.441756
C	0.663369	2.030339	0.288606
C	4.538851	0.504969	-0.749289
C	-5.443538	-0.588011	-0.370118
C	-2.280516	1.438927	-0.110247
C	-4.022580	-0.354257	0.013381
C	-6.376638	-0.976856	0.581742
C	-5.890069	-0.483646	-1.679854
C	-7.696283	-1.222559	0.270076
C	-7.196801	-0.729601	-2.042918
C	-8.095848	-1.095081	-1.052400
C	3.033441	-1.207572	-1.417423
H	2.546816	3.041379	0.237566
H	0.132132	-0.961107	1.791173
H	0.177677	2.813768	-0.266896
H	3.900354	1.232474	-1.257338
H	-1.699783	-0.297337	0.733170
H	-4.216606	1.552209	-0.680517
H	-8.395836	-1.505712	1.044515
H	-7.502629	-0.641306	-3.076389
H	-9.126711	-1.286285	-1.315753

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	1.719311
F2	C18	1.345219
F3	C18	1.346647
F4	C23	1.361796
F5	C27	1.334122
F6	C28	1.335929
F7	C32	1.329658
F8	C32	1.320120
F9	C32	1.328619
O10	C18	1.359083
O10	C16	1.380431
O11	C23	1.390710
O11	C32	1.351805
O12	C25	1.215786
O13	C26	1.216334
N14	C25	1.348002
N14	C17	1.395361
N14	H37	1.016620
N15	C25	1.401824
N15	H38	1.012803
N15	C26	1.362003
C16	C20	1.380195
C16	C19	1.388635
C17	C22	1.393735
C17	C21	1.396044
C18	C23	1.538060
C19	C21	1.378972
C20	H33	1.082496
C20	C22	1.386466
C21	H34	1.082355
C22	H35	1.076216
C23	H36	1.093186
C24	C28	1.387692
C24	C27	1.388493
C24	C26	1.490246
C27	C29	1.378031
C28	C30	1.378353
C29	H39	1.081344
C29	C31	1.387388
C30	H40	1.081383
C30	C31	1.386718
C31	H41	1.081014

Solvation input


CPCM Dielectric	-0.04386162Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2322.90140492	Eh
Nuclear Repulsion	3597.79048470	Eh
Electronic Energy	-5920.69188962	Eh
One Electron Energy	-10362.68239161	Eh
Two Electron Energy	4441.99050199	Eh
Potential Energy	-4638.54872945	Eh
Kinetic Energy	2315.64732453	Eh
Virial Ratio	2.00313264
Dispersion correction	-0.022339874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.84459	35.56861	-4.27599
y	7.95048	-7.60981	0.34067
z	-0.66744	-0.58897	-1.25641
μ [Debye]			11.36120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90140492	Eh
Final Single Point Energy	-2322.92374479
CPCM Dielectric	-0.04386162	Eh
Nuclear Repulsion	3597.7904847	Eh
Dispersion correction	-0.022339874	Eh

Report data

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