Novaluron_CONF48_water

Title:	Novaluron_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343430
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_CONF48_water
Cl	1.905055	-1.691144	1.805765
F	4.153657	1.232769	-1.242605
F	3.488051	-0.793657	-0.948622
F	5.260140	-1.134120	1.097695
F	-6.215567	-2.169598	-1.072384
F	-6.920065	1.862569	1.161193
F	7.892332	0.905069	-0.704152
F	8.025100	-0.893134	-1.879538
F	8.047389	-0.995933	0.268552
O	3.254372	0.671124	0.719483
O	6.179486	-0.505672	-0.848718
O	-2.818045	2.321418	-1.213195
O	-4.442321	-0.829374	0.913938
N	-2.279581	0.619400	0.214168
N	-4.474470	1.003205	-0.442643
C	1.885072	0.685466	0.534822
C	-0.889039	0.710818	0.276726
C	4.027825	0.262294	-0.316049
C	1.127568	-0.368255	1.027065
C	1.250713	1.749027	-0.075553
C	-0.246142	-0.355974	0.906471
C	-0.129392	1.773277	-0.209159
C	5.408946	-0.092598	0.236304
C	-6.525362	-0.144507	0.039308
C	-3.123954	1.375670	-0.513842
C	-5.050791	-0.030908	0.226873
C	-7.062949	-1.257904	-0.588919
C	-7.417400	0.796593	0.527735
C	-8.419793	-1.436856	-0.747367
C	-8.783308	0.658900	0.401753
C	-9.273618	-0.466270	-0.243479
C	7.521438	-0.368247	-0.779430
H	1.830647	2.586972	-0.438606
H	-0.824762	-1.184455	1.295133
H	-0.585780	2.625815	-0.682668
H	5.836987	0.758669	0.772608
H	-2.696354	-0.163181	0.711584
H	-5.078734	1.581969	-1.013508
H	-8.800607	-2.313422	-1.252767
H	-9.447331	1.412059	0.802284
H	-10.341675	-0.590422	-0.354466

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	1.720725
F2	C18	1.347650
F3	C18	1.344075
F4	C23	1.359745
F5	C27	1.335283
F6	C28	1.336007
F7	C32	1.328368
F8	C32	1.318870
F9	C32	1.329993
O10	C18	1.355617
O10	C16	1.381770
O11	C32	1.350749
O11	C23	1.393426
O12	C25	1.215366
O13	C26	1.216488
N14	C17	1.394947
N14	C25	1.347185
N14	H37	1.016639
N15	C25	1.402745
N15	H38	1.012911
N15	C26	1.360069
C16	C20	1.380627
C16	C19	1.387964
C17	C22	1.393545
C17	C21	1.395686
C18	C23	1.529228
C19	C21	1.379048
C20	C22	1.386769
C20	H33	1.081796
C21	H34	1.082700
C22	H35	1.076718
C23	H36	1.093388
C24	C26	1.490787
C24	C27	1.386839
C24	C28	1.385627
C27	C29	1.377736
C28	C30	1.378599
C29	C31	1.387428
C29	H39	1.081118
C30	H40	1.081018
C30	C31	1.386627
C31	H41	1.080961

Solvation input


CPCM Dielectric	-0.04125903Eh
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	-2322.90698747	Eh
Nuclear Repulsion	3376.75120637	Eh
Electronic Energy	-5699.65819385	Eh
One Electron Energy	-9921.35945044	Eh
Two Electron Energy	4221.70125659	Eh
Potential Energy	-4638.59122017	Eh
Kinetic Energy	2315.68423270	Eh
Virial Ratio	2.00311906
Dispersion correction	-0.019031669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.79617	49.23731	-3.55886
y	8.56515	-7.74448	0.82066
z	0.49377	-0.40998	0.08379
μ [Debye]			9.28573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90698747	Eh
Final Single Point Energy	-2322.92601914
CPCM Dielectric	-0.04125903	Eh
Nuclear Repulsion	3376.75120637	Eh
Dispersion correction	-0.019031669	Eh

Report data

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