Novaluron_CONF33_octanol

Title:	Novaluron_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343483
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_CONF33_octanol
Cl	2.273615	-1.682569	1.014216
F	3.613610	1.345729	1.078005
F	4.035160	2.400832	-0.750030
F	6.270662	1.727897	0.555699
F	-6.723732	-0.204669	-2.100187
F	-6.113219	-0.180285	2.527003
F	7.800179	-0.811369	0.529377
F	6.487951	-1.869057	-0.795057
F	6.431290	-2.278628	1.314945
O	3.420552	0.258450	-0.862399
O	5.610673	-0.413726	0.642444
O	-2.803883	2.149152	-1.591237
O	-4.220211	-1.107040	0.524940
N	-2.127995	0.233900	-0.545207
N	-4.370131	0.850994	-0.630818
C	2.044090	0.298153	-0.799797
C	-0.741963	0.307127	-0.683384
C	4.109431	1.187895	-0.161959
C	1.376529	-0.578254	0.044935
C	1.312681	1.154278	-1.599818
C	-0.002740	-0.577089	0.104082
C	-0.071837	1.166503	-1.552746
C	5.576713	0.759141	-0.101157
C	-6.368597	-0.183657	0.208537
C	-3.038588	1.135782	-0.967166
C	-4.885894	-0.207963	0.051145
C	-7.242392	-0.203803	-0.868756
C	-6.933790	-0.210163	1.476542
C	-8.611993	-0.244060	-0.714024
C	-8.296168	-0.237178	1.682631
C	-9.128579	-0.257271	0.572815
C	6.577411	-1.323821	0.415257
H	1.820954	1.814151	-2.290226
H	-0.509694	-1.258452	0.775837
H	-0.603607	1.843167	-2.200175
H	5.985958	0.651773	-1.109689
H	-2.484859	-0.540310	0.008272
H	-5.011892	1.573907	-0.933109
H	-9.258969	-0.268595	-1.580399
H	-8.696675	-0.242640	2.687364
H	-10.200351	-0.284886	0.714026

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	1.721563
F2	C18	1.344716
F3	C18	1.350022
F4	C23	1.360703
F5	C27	1.336200
F6	C28	1.333303
F7	C32	1.330711
F8	C32	1.330468
F9	C32	1.320018
O10	C16	1.378457
O10	C18	1.352419
O11	C32	1.347022
O11	C23	1.389141
O12	C25	1.213042
O13	C26	1.214889
N14	C17	1.394826
N14	C25	1.349304
N14	H37	1.016411
N15	C25	1.402584
N15	H38	1.012838
N15	C26	1.361057
C16	C20	1.381283
C16	C19	1.388272
C17	C22	1.394054
C17	C21	1.395848
C18	C23	1.529851
C19	C21	1.380537
C20	H33	1.081867
C20	C22	1.385372
C21	H34	1.082826
C22	H35	1.076948
C23	H36	1.093685
C24	C27	1.387258
C24	C26	1.491231
C24	C28	1.388518
C27	C29	1.378902
C28	C30	1.378142
C29	C31	1.386719
C29	H39	1.081566
C30	C31	1.387445
C30	H40	1.081630
C31	H41	1.081387

Solvation input


CPCM Dielectric	-0.03501178Eh
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	-2322.91857942	Eh
Nuclear Repulsion	3416.09732438	Eh
Electronic Energy	-5739.01590380	Eh
One Electron Energy	-10000.09999293	Eh
Two Electron Energy	4261.08408913	Eh
Potential Energy	-4638.60001981	Eh
Kinetic Energy	2315.68144039	Eh
Virial Ratio	2.00312527
Dispersion correction	-0.019434064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.42946	46.90699	-3.52248
y	5.24111	-5.21886	0.02225
z	-7.25597	6.50924	-0.74674
μ [Debye]			9.15258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91857942	Eh
Final Single Point Energy	-2322.93801348
CPCM Dielectric	-0.03501178	Eh
Nuclear Repulsion	3416.09732438	Eh
Dispersion correction	-0.019434064	Eh

Report data

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