Novaluron_CONF77_octanol

Title:	Novaluron_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343466
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_CONF77_octanol
Cl	3.170745	-0.484263	-2.723576
F	4.589395	2.368305	1.013002
F	6.047084	1.837915	-0.493838
F	5.906579	-0.005174	1.394086
F	-6.028068	-0.379313	-1.868454
F	-5.227180	-0.210094	2.737782
F	1.942825	-1.219609	1.793880
F	3.869444	-2.106821	2.159852
F	3.103433	-2.014857	0.163202
O	3.977966	1.757667	-1.048602
O	3.678829	-0.116727	1.184584
O	-1.671729	-1.430732	-1.799993
O	-3.710642	1.146155	0.705815
N	-1.420668	0.495514	-0.599176
N	-3.430071	-0.686613	-0.614085
C	2.638339	1.453725	-0.933096
C	-0.067586	0.778240	-0.783305
C	4.835114	1.533720	-0.018535
C	2.123541	0.408923	-1.683691
C	1.779115	2.201683	-0.145303
C	0.783981	0.059676	-1.619491
C	0.443459	1.864061	-0.068395
C	4.874744	0.090475	0.511705
C	-5.563004	-0.293555	0.423243
C	-2.104552	-0.574054	-1.057358
C	-4.154310	0.139162	0.191146
C	-6.460182	-0.524064	-0.612087
C	-6.058657	-0.417734	1.716629
C	-7.776241	-0.873430	-0.395747
C	-7.363017	-0.774999	1.981834
C	-8.216943	-0.999882	0.912477
C	3.166140	-1.357086	1.316951
H	2.144777	3.052548	0.412756
H	0.429354	-0.765297	-2.214541
H	-0.210815	2.451905	0.563373
H	5.046977	-0.615427	-0.304486
H	-1.923809	1.115984	0.028602
H	-3.875730	-1.532107	-0.947626
H	-8.441304	-1.038334	-1.232517
H	-7.701785	-0.876134	3.004081
H	-9.244635	-1.277425	1.102993

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	1.725044
F2	C18	1.349436
F3	C18	1.336906
F4	C23	1.361039
F5	C27	1.336463
F6	C28	1.333125
F7	C32	1.320175
F8	C32	1.329369
F9	C32	1.329561
O10	C16	1.378522
O10	C18	1.358636
O11	C23	1.387772
O11	C32	1.348652
O12	C25	1.213565
O13	C26	1.214809
N14	C17	1.394514
N14	H37	1.015992
N14	C25	1.349668
N15	C25	1.402199
N15	H38	1.012285
N15	C26	1.361919
C16	C20	1.385036
C16	C19	1.385648
C17	C22	1.396879
C17	C21	1.393093
C18	C23	1.538077
C19	C21	1.385827
C20	H33	1.081254
C20	C22	1.379812
C21	H34	1.077230
C22	H35	1.082943
C23	H36	1.092762
C24	C27	1.389234
C24	C28	1.390662
C24	C26	1.491822
C27	C29	1.378721
C28	C30	1.378161
C29	C31	1.386239
C29	H39	1.081520
C30	H40	1.081657
C30	C31	1.386826
C31	H41	1.081424

Solvation input


CPCM Dielectric	-0.03321430Eh
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	-2322.91326144	Eh
Nuclear Repulsion	3584.00707050	Eh
Electronic Energy	-5906.92033195	Eh
One Electron Energy	-10335.51602351	Eh
Two Electron Energy	4428.59569156	Eh
Potential Energy	-4638.57746724	Eh
Kinetic Energy	2315.66420580	Eh
Virial Ratio	2.00313044
Dispersion correction	-0.022036295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.71541	36.04083	-3.67459
y	2.75643	-3.32112	-0.56469
z	-2.37102	2.84030	0.46928
μ [Debye]			9.52468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91326144	Eh
Final Single Point Energy	-2322.93529774
CPCM Dielectric	-0.0332143	Eh
Nuclear Repulsion	3584.0070705	Eh
Dispersion correction	-0.022036295	Eh

Report data

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