Novaluron_CONF145_octanol

Title:	Novaluron_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343497
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_CONF145_octanol
Cl	2.334532	1.436339	-2.955052
F	4.459781	1.579298	1.616677
F	5.586437	1.906067	-0.195144
F	4.408437	-0.411886	-1.264378
F	-6.449762	1.204830	-1.059826
F	-5.757616	-2.138842	2.136421
F	5.174226	-2.002101	2.160500
F	7.138833	-2.039212	1.284979
F	5.442484	-2.777053	0.180947
O	3.451100	1.996657	-0.334271
O	5.738192	-0.597166	0.531904
O	-2.398969	-0.189721	-2.315606
O	-3.958552	0.042454	1.503793
N	-1.848596	0.331229	-0.160262
N	-4.004207	-0.322000	-0.743613
C	2.161732	1.519891	-0.267734
C	-0.509850	0.702413	-0.270817
C	4.468169	1.352235	0.283116
C	1.504491	1.243701	-1.458274
C	1.470559	1.395575	0.927299
C	0.178601	0.839742	-1.474095
C	0.154350	0.981693	0.924890
C	4.498884	-0.169719	0.070424
C	-6.043576	-0.469119	0.521934
C	-2.685946	-0.057765	-1.143868
C	-4.573783	-0.221225	0.489545
C	-6.939589	0.270439	-0.239576
C	-6.587390	-1.404804	1.394547
C	-8.305048	0.097121	-0.161818
C	-7.944736	-1.619582	1.500173
C	-8.797040	-0.857816	0.714740
C	5.859711	-1.843562	1.031369
H	1.944454	1.634930	1.869092
H	-0.296044	0.644194	-2.421515
H	-0.369325	0.890875	1.868470
H	3.662538	-0.660494	0.575436
H	-2.238428	0.350471	0.778006
H	-4.591700	-0.619724	-1.512480
H	-8.967170	0.700262	-0.768176
H	-8.325508	-2.367221	2.182831
H	-9.864989	-1.010732	0.788662

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	1.722330
F2	C18	1.352780
F3	C18	1.336408
F4	C23	1.359604
F5	C27	1.336348
F6	C28	1.333309
F7	C32	1.330399
F8	C32	1.318617
F9	C32	1.329925
O10	C16	1.376300
O10	C18	1.353099
O11	C32	1.348234
O11	C23	1.389805
O12	C25	1.213564
O13	C26	1.215210
N14	H37	1.016212
N14	C25	1.349056
N14	C17	1.393643
N15	H38	1.012395
N15	C26	1.362076
N15	C25	1.402796
C16	C19	1.387671
C16	C20	1.386102
C17	C22	1.396021
C17	C21	1.393091
C18	C23	1.537051
C19	C21	1.386152
C20	C22	1.379750
C20	H33	1.081130
C21	H34	1.077558
C22	H35	1.082971
C23	H36	1.093331
C24	C26	1.490903
C24	C28	1.390213
C24	C27	1.389130
C27	C29	1.378609
C28	C30	1.378287
C29	H39	1.081598
C29	C31	1.386476
C30	H40	1.081653
C30	C31	1.386944
C31	H41	1.081371

Solvation input


CPCM Dielectric	-0.03627382Eh
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	-2322.91555112	Eh
Nuclear Repulsion	3430.83475686	Eh
Electronic Energy	-5753.75030798	Eh
One Electron Energy	-10028.78084929	Eh
Two Electron Energy	4275.03054131	Eh
Potential Energy	-4638.57916701	Eh
Kinetic Energy	2315.66361589	Eh
Virial Ratio	2.00313169
Dispersion correction	-0.019718675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.90193	44.49774	-4.40419
y	2.01688	-2.85053	-0.83365
z	2.60296	-1.20853	1.39444
μ [Debye]			11.93192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91555112	Eh
Final Single Point Energy	-2322.9352698
CPCM Dielectric	-0.03627382	Eh
Nuclear Repulsion	3430.83475686	Eh
Dispersion correction	-0.019718675	Eh

Report data

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