Noviflumuron_CONF44_water

Title:	Noviflumuron_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343386
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_water
Cl	2.186009	0.454065	-2.852227
Cl	2.283124	1.358758	2.457530
F	5.758597	1.001709	1.235328
F	3.799391	-0.902866	1.084082
F	4.075974	-1.092567	-1.035193
F	6.695024	-1.769630	-0.708471
F	6.405360	-1.670874	1.422721
F	7.898004	-0.442569	0.483601
F	-0.649337	0.357638	-2.432017
F	-6.883785	1.978074	-0.925653
F	-5.947734	-1.964758	1.394807
O	3.475541	0.891140	-0.205339
O	-2.180275	-1.508292	-1.043593
O	-4.519138	1.406662	0.699626
N	-2.070569	0.537304	-0.067885
N	-4.115559	-0.538826	-0.415629
C	5.678027	0.193703	0.130669
C	4.218330	-0.239167	-0.006852
C	2.111262	0.781409	-0.165694
C	-0.674382	0.614562	-0.099249
C	6.674142	-0.948280	0.336921
C	1.398177	0.561434	-1.338398
C	1.420301	0.970574	1.023778
C	0.016796	0.501594	-1.296057
C	0.040976	0.872970	1.059779
C	-2.724387	-0.549069	-0.533961
C	-6.364738	0.013149	0.224567
C	-4.918433	0.372110	0.201920
C	-7.313033	0.873012	-0.313812
C	-6.838855	-1.133793	0.845883
C	-8.665216	0.612932	-0.262175
C	-8.182067	-1.430793	0.935016
C	-9.089214	-0.545906	0.371992
H	5.969827	0.754717	-0.762830
H	-0.489763	0.993728	1.994438
H	-2.587802	1.237431	0.453456
H	-4.552937	-1.356021	-0.825466
H	-9.370815	1.300686	-0.707601
H	-8.510440	-2.330367	1.437285
H	-10.146775	-0.762884	0.428053

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	1.709937
Cl2	C23	1.717788
F3	C17	1.370998
F4	C18	1.343928
F5	C18	1.343891
F6	C21	1.329623
F7	C21	1.331671
F8	C21	1.332328
F9	C24	1.324712
F10	C29	1.334078
F11	C30	1.336382
O12	C19	1.369259
O12	C18	1.367014
O13	C26	1.214863
O14	C28	1.215502
N15	C20	1.398675
N15	H36	1.014645
N15	C26	1.350893
N16	C26	1.396233
N16	H37	1.013446
N16	C28	1.362269
C17	C21	1.529350
C17	C18	1.528726
C17	H34	1.094634
C19	C23	1.388544
C19	C22	1.390005
C20	C24	1.386664
C20	C25	1.386311
C22	C24	1.383325
C23	C25	1.383243
C25	H35	1.081598
C27	C28	1.490357
C27	C29	1.388697
C27	C30	1.387911
C29	C31	1.377936
C30	C32	1.378540
C31	H38	1.081332
C31	C33	1.387389
C32	H39	1.081359
C32	C33	1.386700
C33	H40	1.081045

Solvation input


CPCM Dielectric	-0.04396071Eh
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	-2806.51386951	Eh
Nuclear Repulsion	3867.05761914	Eh
Electronic Energy	-6673.57148865	Eh
One Electron Energy	-11571.45928285	Eh
Two Electron Energy	4897.88779420	Eh
Potential Energy	-5605.18036699	Eh
Kinetic Energy	2798.66649747	Eh
Virial Ratio	2.00280397
Dispersion correction	-0.020449627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.58751	50.17824	-3.40927
y	1.67862	-1.33815	0.34047
z	1.89500	-1.78833	0.10667
μ [Debye]			8.71300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.51386951	Eh
Final Single Point Energy	-2806.53431914
CPCM Dielectric	-0.04396071	Eh
Nuclear Repulsion	3867.05761914	Eh
Dispersion correction	-0.020449627	Eh

Report data

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