Novaluron_CONF32_water

Title:	Novaluron_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343441
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_CONF32_water
Cl	2.462606	-1.770267	-1.138624
F	3.746092	2.414795	0.653614
F	3.732787	1.219271	-1.136572
F	5.787363	0.851844	1.689776
F	-6.750207	-2.058300	0.680738
F	-6.409766	2.495991	-0.310949
F	7.689837	0.305372	-1.269818
F	7.000686	-1.732309	-1.300290
F	7.802802	-0.889295	0.505469
O	3.326502	0.228012	0.825941
O	5.793597	-0.295080	-0.252727
O	-2.575522	-1.677499	-1.321452
O	-4.527013	0.924714	1.228281
N	-2.202320	-0.120001	0.307885
N	-4.355626	-0.644596	-0.413647
C	1.957147	0.177938	0.646984
C	-0.808513	-0.076536	0.368920
C	4.030038	1.184407	0.174691
C	1.415467	-0.747462	-0.230902
C	1.108467	0.978280	1.392681
C	0.043631	-0.890680	-0.374427
C	-0.259511	0.853747	1.254662
C	5.528974	0.930019	0.355517
C	-6.522786	0.216496	0.188718
C	-2.973652	-0.862462	-0.511270
C	-5.046235	0.201837	0.398040
C	-7.331454	-0.898858	0.359960
C	-7.162279	1.410017	-0.123951
C	-8.703636	-0.850258	0.231741
C	-8.528320	1.505893	-0.274184
C	-9.292730	0.363300	-0.088385
C	7.062627	-0.634108	-0.569570
H	1.511194	1.686918	2.103039
H	-0.334041	-1.631133	-1.059173
H	-0.909499	1.487054	1.845971
H	6.108545	1.753043	-0.071790
H	-2.692989	0.521983	0.924008
H	-4.885974	-1.185713	-1.086999
H	-9.297460	-1.741307	0.382634
H	-8.983459	2.452542	-0.531387
H	-10.366854	0.420198	-0.196379

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	1.722379
F2	C18	1.350499
F3	C18	1.344985
F4	C23	1.361295
F5	C27	1.336059
F6	C28	1.334385
F7	C32	1.329046
F8	C32	1.320543
F9	C32	1.329920
O10	C16	1.381907
O10	C18	1.354172
O11	C32	1.351209
O11	C23	1.393145
O12	C25	1.216219
O13	C26	1.217145
N14	C17	1.395820
N14	C25	1.348042
N14	H37	1.016124
N15	C25	1.402444
N15	H38	1.013647
N15	C26	1.360965
C16	C19	1.385809
C16	C20	1.384510
C17	C21	1.393393
C17	C22	1.396914
C18	C23	1.531085
C19	C21	1.386739
C20	H33	1.081187
C20	C22	1.380551
C21	H34	1.076933
C22	H35	1.083147
C23	H36	1.093555
C24	C28	1.389678
C24	C26	1.491386
C24	C27	1.388266
C27	C29	1.379016
C28	C30	1.377618
C29	H39	1.081371
C29	C31	1.386447
C30	H40	1.081411
C30	C31	1.387214
C31	H41	1.081038

Solvation input


CPCM Dielectric	-0.04204720Eh
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	-2322.90707024	Eh
Nuclear Repulsion	3395.73810558	Eh
Electronic Energy	-5718.64517582	Eh
One Electron Energy	-9959.74295602	Eh
Two Electron Energy	4241.09778020	Eh
Potential Energy	-4638.51933990	Eh
Kinetic Energy	2315.61226967	Eh
Virial Ratio	2.00315027
Dispersion correction	-0.019112953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.25556	48.62796	-3.62761
y	3.47536	-2.16350	1.31186
z	4.15277	-4.02207	0.13070
μ [Debye]			9.81069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90707024	Eh
Final Single Point Energy	-2322.92618319
CPCM Dielectric	-0.0420472	Eh
Nuclear Repulsion	3395.73810558	Eh
Dispersion correction	-0.019112953	Eh

Report data

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