Novaluron_CONF75_octanol

Title:	Novaluron_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343467
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_CONF75_octanol
Cl	3.018726	0.828606	-2.688702
F	4.670251	1.625229	1.890959
F	6.032447	1.921623	0.236554
F	6.080406	-0.567723	1.108648
F	-4.971628	-2.474778	-0.631299
F	-6.369227	1.519165	1.347549
F	3.129598	-1.868639	-0.844917
F	2.283778	-2.182361	1.108868
F	4.256729	-2.905977	0.651148
O	3.933411	1.975529	-0.188351
O	3.853750	-0.731575	0.928171
O	-1.970947	0.314710	-2.375484
O	-3.671324	0.371781	1.396239
N	-1.474059	0.676365	-0.176646
N	-3.621553	0.092104	-0.864454
C	2.604595	1.616001	-0.149289
C	-0.114177	0.982095	-0.239158
C	4.867267	1.362856	0.582593
C	2.034531	1.086221	-1.296141
C	1.800013	1.851093	0.953846
C	0.688497	0.763955	-1.356155
C	0.458219	1.529703	0.910517
C	4.998433	-0.156393	0.392169
C	-5.620180	-0.454726	0.346700
C	-2.291181	0.371965	-1.206404
C	-4.214431	0.043083	0.360695
C	-5.949775	-1.717500	-0.126715
C	-6.652246	0.298143	0.892010
C	-7.231301	-2.222927	-0.075292
C	-7.951196	-0.158835	0.954375
C	-8.228776	-1.428283	0.468491
C	3.397816	-1.910969	0.456297
H	2.206503	2.299044	1.849658
H	0.291377	0.342308	-2.264595
H	-0.156117	1.717486	1.782337
H	5.161506	-0.400511	-0.661466
H	-1.905450	0.741772	0.740466
H	-4.192723	-0.126326	-1.671510
H	-7.441566	-3.216658	-0.447177
H	-8.729157	0.464638	1.373709
H	-9.241378	-1.804888	0.515161

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	1.724596
F2	C18	1.348880
F3	C18	1.337762
F4	C23	1.361323
F5	C27	1.335981
F6	C28	1.333608
F7	C32	1.329244
F8	C32	1.319312
F9	C32	1.328811
O10	C18	1.357133
O10	C16	1.377149
O11	C32	1.349634
O11	C23	1.388680
O12	C25	1.213497
O13	C26	1.214644
N14	C17	1.395227
N14	H37	1.015613
N14	C25	1.349351
N15	C25	1.401835
N15	H38	1.012564
N15	C26	1.361946
C16	C19	1.385969
C16	C20	1.385470
C17	C22	1.396161
C17	C21	1.392678
C18	C23	1.536744
C19	C21	1.385375
C20	H33	1.080913
C20	C22	1.380427
C21	H34	1.077383
C22	H35	1.082932
C23	H36	1.093770
C24	C26	1.491355
C24	C27	1.388291
C24	C28	1.389005
C27	C29	1.378553
C28	C30	1.378401
C29	H39	1.081671
C29	C31	1.386404
C30	C31	1.387311
C30	H40	1.081565
C31	H41	1.081375

Solvation input


CPCM Dielectric	-0.03384966Eh
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	-2322.91378685	Eh
Nuclear Repulsion	3561.74637699	Eh
Electronic Energy	-5884.66016385	Eh
One Electron Energy	-10290.91439921	Eh
Two Electron Energy	4406.25423536	Eh
Potential Energy	-4638.58345369	Eh
Kinetic Energy	2315.66966684	Eh
Virial Ratio	2.00312830
Dispersion correction	-0.021705089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.57119	36.97520	-3.59598
y	3.50727	-4.30999	-0.80272
z	0.23216	-0.01110	0.22106
μ [Debye]			9.38207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91378685	Eh
Final Single Point Energy	-2322.93549194
CPCM Dielectric	-0.03384966	Eh
Nuclear Repulsion	3561.74637699	Eh
Dispersion correction	-0.021705089	Eh

Report data

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