Novaluron_CONF110_octanol

Title:	Novaluron_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343503
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_CONF110_octanol
Cl	2.670001	-0.277269	2.725126
F	5.975635	1.117642	0.792388
F	5.175474	2.490411	-0.667578
F	5.725764	0.009340	-1.611131
F	-5.198075	-1.256168	-2.347163
F	-6.073703	-0.036982	2.073739
F	3.434275	-2.767572	0.350859
F	4.234622	-2.484270	-1.626416
F	2.403611	-1.520236	-1.068909
O	3.906327	1.681151	0.970776
O	4.299573	-0.858281	-0.105032
O	-2.176291	2.160113	-1.566643
O	-3.502959	-0.845855	0.939932
N	-1.497300	0.740045	0.091002
N	-3.682273	0.726385	-0.699483
C	2.576719	1.479709	0.680502
C	-0.147429	1.055190	0.235309
C	4.880435	1.398931	0.073247
C	1.868273	0.579774	1.467295
C	1.907784	2.185238	-0.302152
C	0.523260	0.368890	1.249490
C	0.557550	1.975268	-0.539201
C	4.590004	0.242542	-0.898785
C	-5.590929	-0.620835	-0.133627
C	-2.390472	1.272947	-0.767408
C	-4.158269	-0.273064	0.091851
C	-6.062514	-1.124592	-1.337183
C	-6.503246	-0.525531	0.908665
C	-7.373185	-1.513708	-1.517703
C	-7.825167	-0.890501	0.774165
C	-8.249119	-1.387259	-0.450249
C	3.600553	-1.890552	-0.619840
H	2.436439	2.915672	-0.901284
H	-0.010783	-0.340602	1.869274
H	0.078941	2.539639	-1.321759
H	3.791408	0.495457	-1.600464
H	-1.852835	0.016433	0.710643
H	-4.331113	1.171229	-1.336469
H	-7.698516	-1.911091	-2.469818
H	-8.507012	-0.788524	1.607699
H	-9.281738	-1.683931	-0.573540

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	1.720299
F2	C18	1.340056
F3	C18	1.351739
F4	C23	1.360798
F5	C27	1.335899
F6	C28	1.334386
F7	C32	1.318738
F8	C32	1.329564
F9	C32	1.330965
O10	C18	1.354287
O10	C16	1.375753
O11	C32	1.348792
O11	C23	1.387878
O12	C25	1.213142
O13	C26	1.215221
N14	H37	1.016845
N14	C17	1.393662
N14	C25	1.348558
N15	C25	1.404313
N15	H38	1.012240
N15	C26	1.360764
C16	C19	1.389540
C16	C20	1.382336
C17	C22	1.394060
C17	C21	1.396207
C18	C23	1.538321
C19	C21	1.378757
C20	H33	1.082575
C20	C22	1.386871
C21	H34	1.082919
C22	H35	1.077023
C23	H36	1.092737
C24	C28	1.388444
C24	C27	1.387339
C24	C26	1.491409
C27	C29	1.379078
C28	C30	1.377958
C29	C31	1.386617
C29	H39	1.081793
C30	C31	1.387694
C30	H40	1.081707
C31	H41	1.081442

Solvation input


CPCM Dielectric	-0.03576302Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2322.91425366	Eh
Nuclear Repulsion	3557.74304143	Eh
Electronic Energy	-5880.65729508	Eh
One Electron Energy	-10282.51379368	Eh
Two Electron Energy	4401.85649860	Eh
Potential Energy	-4638.57839458	Eh
Kinetic Energy	2315.66414092	Eh
Virial Ratio	2.00313090
Dispersion correction	-0.021683104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.90664	37.65409	-4.25255
y	6.79346	-7.09650	-0.30304
z	-3.62380	2.55774	-1.06605
μ [Debye]			11.17018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91425366	Eh
Final Single Point Energy	-2322.93593676
CPCM Dielectric	-0.03576302	Eh
Nuclear Repulsion	3557.74304143	Eh
Dispersion correction	-0.021683104	Eh

Report data

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