Noviflumuron_CONF6_octanol

Title:	Noviflumuron_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343397
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_CONF6_octanol
Cl	2.137189	-2.175866	1.565217
Cl	2.323686	3.025652	0.179162
F	5.779713	-1.035726	1.150983
F	3.817994	-1.113625	-0.753274
F	4.100369	0.964381	-1.208459
F	6.777959	0.672662	-1.752943
F	6.417047	-1.441217	-1.556128
F	7.910994	-0.488666	-0.338680
F	-0.683375	-1.820582	1.146986
F	-6.558621	1.695137	1.078816
F	-6.188284	-2.215069	-1.455057
O	3.486938	0.385387	0.862611
O	-2.512849	2.311843	-0.707766
O	-4.274420	-1.215919	0.521506
N	-2.050152	0.317855	0.307884
N	-4.202890	0.865363	-0.399298
C	5.692794	-0.026571	0.227923
C	4.234175	0.051877	-0.228484
C	2.125211	0.398000	0.727436
C	-0.674079	0.424306	0.459493
C	6.704118	-0.330310	-0.880451
C	1.383684	-0.745394	1.006956
C	1.449458	1.558350	0.386536
C	0.011531	-0.716547	0.874053
C	0.071287	1.580975	0.251270
C	-2.858664	1.231013	-0.282511
C	-6.314970	-0.253234	-0.189440
C	-4.839105	-0.264787	0.020976
C	-7.133300	0.721186	0.366823
C	-6.943947	-1.266233	-0.902637
C	-8.504694	0.710265	0.230358
C	-8.309910	-1.308909	-1.082502
C	-9.083336	-0.312998	-0.504953
H	5.969594	0.924286	0.694296
H	-0.410902	2.504798	-0.019667
H	-2.488258	-0.558724	0.580182
H	-4.755239	1.572120	-0.870212
H	-9.104753	1.482755	0.691960
H	-8.757997	-2.104677	-1.662311
H	-10.157261	-0.335511	-0.629923

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	1.710461
Cl2	C23	1.720539
F3	C17	1.370397
F4	C18	1.344249
F5	C18	1.345704
F6	C21	1.331408
F7	C21	1.331564
F8	C21	1.332345
F9	C24	1.332772
F10	C29	1.336327
F11	C30	1.332848
O12	C18	1.363848
O12	C19	1.368478
O13	C26	1.211868
O14	C28	1.214105
N15	C20	1.388486
N15	C26	1.355033
N15	H36	1.017091
N16	C26	1.397957
N16	H37	1.013092
N16	C28	1.363319
C17	C18	1.530370
C17	C21	1.530858
C17	H34	1.094647
C19	C23	1.385376
C19	C22	1.391166
C20	C25	1.391693
C20	C24	1.394083
C22	C24	1.378876
C23	C25	1.384978
C25	H35	1.076737
C27	C29	1.388736
C27	C28	1.490834
C27	C30	1.389399
C29	C31	1.378210
C30	C32	1.378415
C31	H38	1.081614
C31	C33	1.386570
C32	C33	1.386935
C32	H39	1.081761
C33	H40	1.081406

Solvation input


CPCM Dielectric	-0.03159455Eh
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	-2806.52772066	Eh
Nuclear Repulsion	3858.92159420	Eh
Electronic Energy	-6665.44931485	Eh
One Electron Energy	-11554.76767072	Eh
Two Electron Energy	4889.31835587	Eh
Potential Energy	-5605.17010830	Eh
Kinetic Energy	2798.64238764	Eh
Virial Ratio	2.00281756
Dispersion correction	-0.020252238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.76219	50.15898	-3.60321
y	6.59274	-5.69225	0.90049
z	-0.00666	-0.08028	-0.08693
μ [Debye]			9.44290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.52772066	Eh
Final Single Point Energy	-2806.5479729
CPCM Dielectric	-0.03159455	Eh
Nuclear Repulsion	3858.9215942	Eh
Dispersion correction	-0.020252238	Eh

Report data

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