Novaluron_CONF13_octanol

Title:	Novaluron_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343500
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_CONF13_octanol
Cl	1.995901	-2.119326	1.011305
F	3.613376	1.564379	1.187930
F	4.469620	1.899090	-0.767059
F	5.150357	-0.613896	1.576540
F	-6.678542	2.216708	0.922406
F	-6.424021	-2.250881	-0.408577
F	7.925494	0.448247	-0.913584
F	7.407934	-1.491347	-1.680132
F	7.799448	-1.224045	0.421059
O	3.316517	0.031642	-0.406589
O	5.928908	-0.452562	-0.520810
O	-2.798976	1.984364	-1.673099
O	-4.384294	-0.722305	1.012684
N	-2.216579	0.427741	-0.106698
N	-4.444598	0.901937	-0.583201
C	1.956037	0.217949	-0.329788
C	-0.825556	0.418025	-0.222378
C	4.160496	0.940281	0.131920
C	1.205262	-0.765099	0.300374
C	1.308880	1.301206	-0.894415
C	-0.171941	-0.675686	0.344810
C	-0.070856	1.415567	-0.836914
C	5.455872	0.256382	0.578514
C	-6.502540	-0.014314	0.251433
C	-3.087581	1.156567	-0.834624
C	-5.011567	0.016738	0.280411
C	-7.290253	1.075326	0.592342
C	-7.162430	-1.194762	-0.062913
C	-8.667828	1.015059	0.621690
C	-8.536197	-1.301467	-0.057280
C	-9.281002	-0.183904	0.291119
C	7.252423	-0.670356	-0.657823
H	1.872414	2.075796	-1.397224
H	-0.742786	-1.460081	0.826013
H	-0.533424	2.285796	-1.271632
H	6.165053	0.998126	0.958999
H	-2.620962	-0.261633	0.521128
H	-5.061806	1.441011	-1.177804
H	-9.246917	1.884643	0.901640
H	-9.012611	-2.236082	-0.320913
H	-10.360258	-0.249634	0.305330

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	1.721762
F2	C18	1.343129
F3	C18	1.350198
F4	C23	1.358963
F5	C27	1.336370
F6	C28	1.334211
F7	C32	1.330305
F8	C32	1.320351
F9	C32	1.330336
O10	C16	1.375323
O10	C18	1.352005
O11	C23	1.390999
O11	C32	1.348295
O12	C25	1.213087
O13	C26	1.214858
N14	C17	1.395859
N14	C25	1.348966
N14	H37	1.016330
N15	C25	1.403405
N15	H38	1.012472
N15	C26	1.360462
C16	C19	1.388219
C16	C20	1.382412
C17	C22	1.393670
C17	C21	1.394675
C18	C23	1.531393
C19	C21	1.380818
C20	C22	1.385661
C20	H33	1.081840
C21	H34	1.082911
C22	H35	1.077148
C23	H36	1.094482
C24	C26	1.491578
C24	C28	1.388426
C24	C27	1.387093
C27	C29	1.379205
C28	C30	1.377916
C29	H39	1.081616
C29	C31	1.386640
C30	H40	1.081655
C30	C31	1.387467
C31	H41	1.081349

Solvation input


CPCM Dielectric	-0.03537918Eh
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	-2322.91671298	Eh
Nuclear Repulsion	3382.76922166	Eh
Electronic Energy	-5705.68593464	Eh
One Electron Energy	-9933.50259180	Eh
Two Electron Energy	4227.81665716	Eh
Potential Energy	-4638.58638248	Eh
Kinetic Energy	2315.66966949	Eh
Virial Ratio	2.00312957
Dispersion correction	-0.019134993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.95510	48.68443	-3.27067
y	6.56137	-5.82394	0.73743
z	-2.31212	2.47378	0.16165
μ [Debye]			8.53196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91671298	Eh
Final Single Point Energy	-2322.93584797
CPCM Dielectric	-0.03537918	Eh
Nuclear Repulsion	3382.76922166	Eh
Dispersion correction	-0.019134993	Eh

Report data

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