Novaluron_CONF22_octanol

Title:	Novaluron_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343491
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_CONF22_octanol
Cl	1.731979	-2.243240	1.695604
F	4.342461	1.750558	-0.074679
F	3.782304	0.224031	-1.496061
F	5.253632	-1.632154	-0.148895
F	-6.551420	-2.288547	-0.757109
F	-6.809305	2.110989	0.793005
F	8.151876	-1.075926	-0.311755
F	7.980138	0.850816	0.613914
F	8.347153	0.709676	-1.501266
O	3.204293	-0.027515	0.646672
O	6.387430	0.193978	-0.800110
O	-2.741545	2.076370	-1.276920
O	-4.591080	-0.937522	0.858143
N	-2.318590	0.320308	0.122617
N	-4.486078	0.877626	-0.512999
C	1.857517	0.136921	0.431744
C	-0.924340	0.322382	0.184863
C	4.138183	0.423573	-0.215370
C	1.034241	-0.868639	0.925399
C	1.276751	1.234160	-0.178520
C	-0.338267	-0.776177	0.813854
C	-0.100240	1.329948	-0.310429
C	5.447876	-0.308132	0.091765
C	-6.624901	-0.086489	0.018689
C	-3.110680	1.147052	-0.589151
C	-5.141969	-0.096430	0.175234
C	-7.285965	-1.230053	-0.412870
C	-7.415361	1.004028	0.354496
C	-8.657931	-1.296991	-0.524787
C	-8.791487	0.980647	0.271681
C	-9.403392	-0.180767	-0.174213
C	7.698757	0.162374	-0.489739
H	1.874551	2.053285	-0.552673
H	-0.958463	-1.571154	1.210064
H	-0.506046	2.204009	-0.791427
H	5.727590	-0.173487	1.140382
H	-2.788467	-0.431976	0.619299
H	-5.035993	1.495320	-1.096954
H	-9.132774	-2.201722	-0.879529
H	-9.370062	1.849860	0.553853
H	-10.481458	-0.217085	-0.250715

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	1.723248
F2	C18	1.349968
F3	C18	1.344112
F4	C23	1.359663
F5	C27	1.333592
F6	C28	1.336023
F7	C32	1.330557
F8	C32	1.330856
F9	C32	1.320282
O10	C16	1.373695
O10	C18	1.348609
O11	C23	1.389359
O11	C32	1.347927
O12	C25	1.213639
O13	C26	1.215434
N14	C17	1.395640
N14	C25	1.348156
N14	H37	1.016567
N15	C25	1.403606
N15	H38	1.012401
N15	C26	1.361118
C16	C19	1.390190
C16	C20	1.383345
C17	C22	1.392711
C17	C21	1.394971
C18	C23	1.531346
C19	C21	1.380134
C20	C22	1.386607
C20	H33	1.080889
C21	H34	1.083335
C22	H35	1.077042
C23	H36	1.093603
C24	C28	1.388100
C24	C26	1.491205
C24	C27	1.389600
C27	C29	1.378150
C28	C30	1.378814
C29	C31	1.387289
C29	H39	1.081599
C30	H40	1.081620
C30	C31	1.386410
C31	H41	1.081387

Solvation input


CPCM Dielectric	-0.03427057Eh
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	-2322.91722091	Eh
Nuclear Repulsion	3348.98593140	Eh
Electronic Energy	-5671.90315232	Eh
One Electron Energy	-9865.54199045	Eh
Two Electron Energy	4193.63883813	Eh
Potential Energy	-4638.57020662	Eh
Kinetic Energy	2315.65298571	Eh
Virial Ratio	2.00313701
Dispersion correction	-0.018682957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.80070	50.26549	-3.53522
y	5.25440	-4.85708	0.39732
z	0.33747	0.07786	0.41533
μ [Debye]			9.10379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91722091	Eh
Final Single Point Energy	-2322.93590387
CPCM Dielectric	-0.03427057	Eh
Nuclear Repulsion	3348.9859314	Eh
Dispersion correction	-0.018682957	Eh

Report data

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