Novaluron_CONF46_water

Title:	Novaluron_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343431
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_CONF46_water
Cl	1.888367	-1.819572	1.700081
F	4.098028	1.247244	-1.186534
F	3.548444	-0.815266	-0.905340
F	5.348693	-1.084426	1.117505
F	-6.322993	-2.215572	-1.069963
F	-6.863408	1.857281	1.137216
F	8.063729	-1.231718	-0.000829
F	7.988675	0.881324	-0.352033
F	7.987946	-0.483500	-2.015205
O	3.234468	0.621487	0.775257
O	6.196105	-0.356472	-0.839876
O	-2.812978	2.247723	-1.250783
O	-4.464497	-0.909336	0.846313
N	-2.294671	0.553754	0.193836
N	-4.482480	0.943120	-0.483448
C	1.866861	0.628776	0.569595
C	-0.904328	0.646124	0.273602
C	4.027637	0.265476	-0.264480
C	1.112455	-0.460400	0.984636
C	1.229923	1.723373	0.018212
C	-0.259921	-0.452862	0.842847
C	-0.148576	1.744648	-0.131285
C	5.430022	-0.020326	0.273962
C	-6.548677	-0.167177	0.021487
C	-3.128920	1.306659	-0.549561
C	-5.068757	-0.088829	0.181684
C	-7.131308	-1.271703	-0.582790
C	-7.404448	0.803619	0.518584
C	-8.495661	-1.412004	-0.713858
C	-8.776037	0.705827	0.418600
C	-9.311210	-0.410739	-0.206111
C	7.544072	-0.293521	-0.785931
H	1.806529	2.588828	-0.279720
H	-0.836978	-1.308958	1.169197
H	-0.607761	2.624169	-0.550448
H	5.819376	0.839522	0.824291
H	-2.715946	-0.236521	0.675135
H	-5.082724	1.533423	-1.046766
H	-8.910974	-2.283590	-1.200840
H	-9.410314	1.482558	0.823221
H	-10.384321	-0.504133	-0.297302

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	1.720828
F2	C18	1.348706
F3	C18	1.344742
F4	C23	1.360326
F5	C27	1.334766
F6	C28	1.336276
F7	C32	1.329151
F8	C32	1.328985
F9	C32	1.320693
O10	C18	1.355328
O10	C16	1.383004
O11	C23	1.393023
O11	C32	1.350514
O12	C25	1.215374
O13	C26	1.216591
N14	C17	1.395689
N14	C25	1.347396
N14	H37	1.016689
N15	C25	1.403088
N15	H38	1.012955
N15	C26	1.360529
C16	C20	1.381252
C16	C19	1.388413
C17	C22	1.393503
C17	C21	1.395375
C18	C23	1.529146
C19	C21	1.379702
C20	C22	1.386745
C20	H33	1.081781
C21	H34	1.082774
C22	H35	1.077082
C23	H36	1.092610
C24	C26	1.490626
C24	C27	1.387295
C24	C28	1.386324
C27	C29	1.377796
C28	C30	1.378701
C29	C31	1.387609
C29	H39	1.081341
C30	H40	1.081359
C30	C31	1.386865
C31	H41	1.081021

Solvation input


CPCM Dielectric	-0.04168969Eh
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	-2322.90672232	Eh
Nuclear Repulsion	3372.75237620	Eh
Electronic Energy	-5695.65909852	Eh
One Electron Energy	-9913.40939865	Eh
Two Electron Energy	4217.75030013	Eh
Potential Energy	-4638.56286563	Eh
Kinetic Energy	2315.65614331	Eh
Virial Ratio	2.00313111
Dispersion correction	-0.018952258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.08697	49.47208	-3.61489
y	8.62138	-7.69693	0.92445
z	0.85228	-0.64498	0.20730
μ [Debye]			9.49864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90672232	Eh
Final Single Point Energy	-2322.92567458
CPCM Dielectric	-0.04168969	Eh
Nuclear Repulsion	3372.7523762	Eh
Dispersion correction	-0.018952258	Eh

Report data

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