Noviflumuron_CONF30_water

Title:	Noviflumuron_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343389
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_CONF30_water
Cl	2.507529	0.182258	2.315663
Cl	2.123133	-1.237809	-2.865221
F	6.461543	1.378358	-0.979613
F	3.935188	1.044373	-1.958960
F	4.013087	1.646317	0.086076
F	5.904322	0.401910	1.657359
F	7.589934	-0.387905	0.586985
F	5.804898	-1.571114	0.796668
F	-0.357737	0.172056	2.174489
F	-6.314209	0.107006	2.282230
F	-6.415577	-0.446749	-2.349490
O	3.547676	-0.492879	-0.380547
O	-2.187048	1.797165	0.758801
O	-4.392846	-1.434801	-0.535956
N	-1.994250	-0.331858	-0.009812
N	-4.082622	0.639668	0.355852
C	5.752772	0.234866	-0.720023
C	4.268630	0.609837	-0.730092
C	2.184508	-0.399784	-0.305591
C	-0.599074	-0.326417	-0.108152
C	6.259437	-0.334858	0.606641
C	1.579079	-0.084031	0.904927
C	1.391919	-0.721306	-1.398634
C	0.198718	-0.065601	0.995818
C	0.012815	-0.669941	-1.304425
C	-2.689825	0.754941	0.390271
C	-6.315085	-0.159884	-0.037426
C	-4.844743	-0.397773	-0.090645
C	-7.008228	0.075229	1.140716
C	-7.063581	-0.222945	-1.205031
C	-8.375787	0.249481	1.175533
C	-8.428761	-0.038131	-1.224239
C	-9.076844	0.195758	-0.020052
H	5.941329	-0.497936	-1.509379
H	-0.600528	-0.903612	-2.164106
H	-2.501886	-1.100315	-0.437972
H	-4.560634	1.478897	0.661563
H	-8.881346	0.419352	2.116339
H	-8.972036	-0.075429	-2.158551
H	-10.148936	0.335557	-0.013420

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	1.709709
Cl2	C23	1.718234
F3	C17	1.370152
F4	C18	1.345408
F5	C18	1.343772
F6	C21	1.331519
F7	C21	1.331699
F8	C21	1.330806
F9	C24	1.324911
F10	C29	1.336311
F11	C30	1.334085
O12	C19	1.368398
O12	C18	1.363062
O13	C26	1.214426
O14	C28	1.215705
N15	C20	1.398648
N15	H36	1.015648
N15	C26	1.350934
N16	H37	1.013045
N16	C26	1.397983
N16	C28	1.362524
C17	C18	1.530811
C17	H34	1.093451
C17	C21	1.530141
C19	C22	1.389819
C19	C23	1.387918
C20	C25	1.386898
C20	C24	1.386812
C22	C24	1.383473
C23	C25	1.383272
C25	H35	1.081593
C27	C29	1.386991
C27	C28	1.490412
C27	C30	1.388353
C29	C31	1.379055
C30	C32	1.377767
C31	H38	1.081463
C31	C33	1.387008
C32	H39	1.081424
C32	C33	1.387365
C33	H40	1.081189

Solvation input


CPCM Dielectric	-0.04398737Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2806.51433125	Eh
Nuclear Repulsion	3897.69557898	Eh
Electronic Energy	-6704.20991024	Eh
One Electron Energy	-11632.65387663	Eh
Two Electron Energy	4928.44396639	Eh
Potential Energy	-5605.17827873	Eh
Kinetic Energy	2798.66394748	Eh
Virial Ratio	2.00280505
Dispersion correction	-0.020931945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.29533	49.68705	-3.60828
y	-1.13289	0.35738	-0.77551
z	-4.68089	3.52237	-1.15853
μ [Debye]			9.83229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.51433125	Eh
Final Single Point Energy	-2806.5352632
CPCM Dielectric	-0.04398737	Eh
Nuclear Repulsion	3897.69557898	Eh
Dispersion correction	-0.020931945	Eh

Report data

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