Noviflumuron_CONF44_octanol

Title:	Noviflumuron_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343404
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H7Cl2F9N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Noviflumuron_CONF44_octanol
Cl	2.191580	0.377554	-2.852186
Cl	2.265321	1.406337	2.437022
F	5.779511	1.087102	1.155220
F	3.835100	-0.843156	1.154703
F	4.069350	-1.148202	-0.957122
F	6.743305	-1.728005	-0.710988
F	6.440185	-1.615340	1.418699
F	7.910265	-0.361685	0.475528
F	-0.648154	0.302434	-2.442709
F	-6.780355	1.999487	-0.830174
F	-6.039999	-2.055279	1.355766
O	3.467637	0.873877	-0.221220
O	-2.191281	-1.538492	-1.047057
O	-4.491809	1.302485	0.850407
N	-2.074694	0.508927	-0.074783
N	-4.118408	-0.580417	-0.375266
C	5.680426	0.220785	0.098356
C	4.222778	-0.236481	0.020545
C	2.106574	0.760653	-0.175108
C	-0.680123	0.592677	-0.112711
C	6.698939	-0.896885	0.327744
C	1.395271	0.516971	-1.344450
C	1.412750	0.975544	1.008656
C	0.013442	0.460100	-1.306617
C	0.033879	0.872913	1.042449
C	-2.728691	-0.587408	-0.523364
C	-6.362830	-0.013608	0.268479
C	-4.906214	0.309199	0.288973
C	-7.267001	0.895097	-0.262940
C	-6.888927	-1.168541	0.827958
C	-8.628088	0.683443	-0.250211
C	-8.243791	-1.422258	0.871318
C	-9.106329	-0.483775	0.326749
H	5.939146	0.739926	-0.830135
H	-0.499284	1.007565	1.974182
H	-2.588793	1.195225	0.468225
H	-4.566224	-1.371590	-0.822437
H	-9.297415	1.413258	-0.683617
H	-8.615630	-2.331263	1.323838
H	-10.171908	-0.665974	0.350397

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	C22	1.710793
Cl2	C23	1.718339
F3	C17	1.370140
F4	C18	1.343378
F5	C18	1.345588
F6	C21	1.331050
F7	C21	1.331658
F8	C21	1.332513
F9	C24	1.324112
F10	C29	1.333513
F11	C30	1.336250
O12	C19	1.366543
O12	C18	1.364398
O13	C26	1.211456
O14	C28	1.213901
N15	C20	1.397598
N15	H36	1.014968
N15	C26	1.353103
N16	C26	1.397603
N16	H37	1.013142
N16	C28	1.361348
C17	C21	1.529436
C17	C18	1.529668
C17	H34	1.094778
C19	C23	1.388837
C19	C22	1.390214
C20	C24	1.387091
C20	C25	1.386624
C22	C24	1.383516
C23	C25	1.383098
C25	H35	1.081906
C27	C28	1.492097
C27	C29	1.387687
C27	C30	1.386963
C29	C31	1.377504
C30	C32	1.379097
C31	H38	1.080958
C31	C33	1.387082
C32	H39	1.081355
C32	C33	1.386102
C33	H40	1.081302

Solvation input


CPCM Dielectric	-0.03654450Eh
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	-2806.52575306	Eh
Nuclear Repulsion	3864.94384453	Eh
Electronic Energy	-6671.46959758	Eh
One Electron Energy	-11567.13862407	Eh
Two Electron Energy	4895.66902649	Eh
Potential Energy	-5605.20901110	Eh
Kinetic Energy	2798.68325804	Eh
Virial Ratio	2.00280221
Dispersion correction	-0.020442908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.80452	50.42911	-3.37541
y	1.70557	-1.34614	0.35943
z	1.63824	-1.67480	-0.03656
μ [Debye]			8.62861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.52575306	Eh
Final Single Point Energy	-2806.54619597
CPCM Dielectric	-0.0365445	Eh
Nuclear Repulsion	3864.94384453	Eh
Dispersion correction	-0.020442908	Eh

Report data

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