Novaluron_CONF40_octanol

Title:	Novaluron_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343478
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_CONF40_octanol
Cl	2.217006	2.015632	1.792568
F	3.563835	1.520797	-1.040377
F	3.914858	-0.439982	-1.855439
F	5.591551	1.117273	0.803068
F	-6.509374	-0.958347	-2.397667
F	-6.642017	0.270547	2.106813
F	8.059077	-0.449543	0.411946
F	7.600065	-1.030118	-1.601367
F	7.414640	-2.462443	-0.007036
O	3.331912	-0.254600	0.293084
O	5.944443	-0.899654	-0.121263
O	-2.717599	2.095642	0.834327
O	-4.451654	-1.439601	-0.418465
N	-2.219002	-0.036012	0.182412
N	-4.414290	0.731959	0.269691
C	1.956074	-0.179516	0.252077
C	-0.825588	-0.028377	0.241548
C	4.024639	0.295467	-0.728625
C	1.302370	0.843410	0.922238
C	1.213665	-1.144485	-0.404668
C	-0.080168	0.926740	0.929681
C	-0.165153	-1.071414	-0.409621
C	5.501287	0.399851	-0.347763
C	-6.522435	-0.338314	-0.146034
C	-3.049629	0.992019	0.454444
C	-5.034469	-0.418614	-0.110811
C	-7.215258	-0.658053	-1.306585
C	-7.282587	-0.020543	0.971022
C	-8.591718	-0.649158	-1.374745
C	-8.661141	-0.015121	0.956435
C	-9.306646	-0.329421	-0.229611
C	7.243029	-1.194385	-0.329703
H	1.711570	-1.964334	-0.904915
H	-0.553322	1.729144	1.471238
H	-0.734322	-1.830183	-0.931968
H	6.060260	0.916563	-1.133649
H	-2.648797	-0.881280	-0.182955
H	-4.992789	1.543838	0.446740
H	-9.093513	-0.888593	-2.302488
H	-9.215608	0.226543	1.853142
H	-10.387450	-0.325332	-0.262729

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	1.722828
F2	C18	1.345720
F3	C18	1.350054
F4	C23	1.359137
F5	C27	1.333757
F6	C28	1.336071
F7	C32	1.330702
F8	C32	1.331010
F9	C32	1.319672
O10	C16	1.378495
O10	C18	1.351419
O11	C32	1.347828
O11	C23	1.391547
O12	C25	1.213482
O13	C26	1.215211
N14	C25	1.349367
N14	C17	1.394689
N14	H37	1.016216
N15	C25	1.401451
N15	H38	1.012499
N15	C26	1.361331
C16	C19	1.386659
C16	C20	1.383347
C17	C21	1.393351
C17	C22	1.395751
C18	C23	1.528542
C19	C21	1.385067
C20	H33	1.081808
C20	C22	1.380762
C21	H34	1.077502
C22	H35	1.082834
C23	H36	1.094102
C24	C26	1.490547
C24	C27	1.388926
C24	C28	1.388029
C27	C29	1.378175
C28	C30	1.378642
C29	H39	1.081589
C29	C31	1.387330
C30	H40	1.081628
C30	C31	1.386422
C31	H41	1.081319

Solvation input


CPCM Dielectric	-0.03583222Eh
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	-2322.91853791	Eh
Nuclear Repulsion	3386.44567724	Eh
Electronic Energy	-5709.36421514	Eh
One Electron Energy	-9941.00929844	Eh
Two Electron Energy	4231.64508329	Eh
Potential Energy	-4638.60246829	Eh
Kinetic Energy	2315.68393039	Eh
Virial Ratio	2.00312418
Dispersion correction	-0.019038514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.29289	48.78554	-3.50734
y	-1.84102	1.37117	-0.46985
z	-0.90428	-0.11372	-1.01800
μ [Debye]			9.35938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91853791	Eh
Final Single Point Energy	-2322.93757642
CPCM Dielectric	-0.03583222	Eh
Nuclear Repulsion	3386.44567724	Eh
Dispersion correction	-0.019038514	Eh

Report data

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