Novaluron_CONF45_octanol

Title:	Novaluron_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343474
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_CONF45_octanol
Cl	1.960729	-2.073703	1.620834
F	3.467603	0.738556	1.749335
F	3.990602	1.861021	-0.010631
F	5.482787	-1.062955	1.234505
F	-6.869556	-2.333805	0.000675
F	-6.225030	2.277058	0.363329
F	8.043356	-0.634158	-0.162028
F	7.741977	1.470556	-0.409551
F	7.540560	0.154628	-2.099135
O	3.346480	-0.264119	-0.242280
O	5.992549	0.107841	-0.613614
O	-2.737297	1.251209	-2.187335
O	-4.438880	-0.965509	0.862667
N	-2.208542	-0.107915	-0.428515
N	-4.417577	0.406724	-0.954976
C	1.972188	-0.173747	-0.293988
C	-0.814055	-0.087674	-0.450841
C	4.016639	0.623375	0.526363
C	1.198695	-0.985286	0.525394
C	1.345595	0.665940	-1.193900
C	-0.179217	-0.947270	0.447723
C	-0.036293	0.717489	-1.282525
C	5.471969	0.175632	0.673673
C	-6.495321	-0.034068	0.164282
C	-3.053890	0.552540	-1.247075
C	-5.022498	-0.249308	0.073838
C	-7.373371	-1.110193	0.166330
C	-7.050461	1.227502	0.332085
C	-8.735852	-0.955226	0.306055
C	-8.404834	1.431904	0.487770
C	-9.241350	0.326488	0.469168
C	7.317364	0.274628	-0.804947
H	1.938051	1.282527	-1.856824
H	-0.765590	-1.588066	1.094115
H	-0.481308	1.388657	-1.997064
H	6.017251	0.863922	1.326690
H	-2.637741	-0.685372	0.289024
H	-5.008450	0.912596	-1.603149
H	-9.387900	-1.817884	0.288449
H	-8.794598	2.431529	0.624889
H	-10.307454	0.465683	0.585518

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	1.722015
F2	C18	1.345499
F3	C18	1.349373
F4	C23	1.359686
F5	C27	1.333603
F6	C28	1.335620
F7	C32	1.329023
F8	C32	1.329240
F9	C32	1.318764
O10	C16	1.378231
O10	C18	1.351877
O11	C32	1.348911
O11	C23	1.390218
O12	C25	1.213449
O13	C26	1.214827
N14	C17	1.394813
N14	H37	1.016135
N14	C25	1.349390
N15	C25	1.402222
N15	H38	1.012505
N15	C26	1.361898
C16	C19	1.388623
C16	C20	1.381135
C17	C21	1.396188
C17	C22	1.394597
C18	C23	1.529758
C19	C21	1.380623
C20	H33	1.081967
C20	C22	1.385686
C21	H34	1.082717
C22	H35	1.076602
C23	H36	1.094307
C24	C27	1.388892
C24	C26	1.491213
C24	C28	1.388487
C27	C29	1.378366
C28	C30	1.378530
C29	C31	1.387417
C29	H39	1.081506
C30	C31	1.386380
C30	H40	1.081650
C31	H41	1.081430

Solvation input


CPCM Dielectric	-0.03500194Eh
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	-2322.91821111	Eh
Nuclear Repulsion	3384.14051634	Eh
Electronic Energy	-5707.05872745	Eh
One Electron Energy	-9936.26496946	Eh
Two Electron Energy	4229.20624201	Eh
Potential Energy	-4638.59731350	Eh
Kinetic Energy	2315.67910239	Eh
Virial Ratio	2.00312613
Dispersion correction	-0.018995285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.71431	48.29893	-3.41538
y	3.55017	-2.64778	0.90239
z	-4.00340	4.26718	0.26378
μ [Debye]			9.00410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91821111	Eh
Final Single Point Energy	-2322.93720639
CPCM Dielectric	-0.03500194	Eh
Nuclear Repulsion	3384.14051634	Eh
Dispersion correction	-0.018995285	Eh

Report data

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