Noviflumuron_CONF50_octanol

Title:	Noviflumuron_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343399
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_CONF50_octanol
Cl	2.171105	-1.640414	-2.299334
Cl	2.266447	2.511227	1.134343
F	5.705611	1.627972	0.374185
F	3.900837	-0.055335	1.466151
F	4.226577	-1.529537	-0.056845
F	6.952349	-1.645316	0.236018
F	6.572401	-0.484745	2.011928
F	7.944925	0.243156	0.528938
F	-0.641281	-1.615619	-1.713318
F	-6.463450	1.701021	1.932518
F	-6.362608	-1.815849	-1.141090
O	3.449207	0.478478	-0.652665
O	-2.572174	0.415494	-2.254880
O	-4.260693	-0.051523	1.471969
N	-2.060029	0.105150	-0.065851
N	-4.274957	0.181281	-0.793296
C	5.689259	0.326321	-0.050824
C	4.276981	-0.208014	0.186257
C	2.098808	0.368341	-0.487134
C	-0.675578	0.208202	-0.235326
C	6.796681	-0.408801	0.701594
C	1.387600	-0.585486	-1.205890
C	1.412312	1.255836	0.331414
C	0.013487	-0.667182	-1.060543
C	0.037051	1.180715	0.449841
C	-2.913986	0.246292	-1.104168
C	-6.356296	-0.052346	0.393345
C	-4.868021	0.015692	0.422279
C	-7.107489	0.785994	1.208719
C	-7.057411	-0.985122	-0.358658
C	-8.482295	0.723139	1.274369
C	-8.430563	-1.100347	-0.309969
C	-9.134949	-0.234384	0.512115
H	5.911047	0.284866	-1.121827
H	-0.494794	1.883311	1.077084
H	-2.436181	0.098167	0.876713
H	-4.871503	0.310782	-1.601138
H	-9.030027	1.405580	1.909993
H	-8.935963	-1.853536	-0.898690
H	-10.212933	-0.305684	0.559495

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	1.709495
Cl2	C23	1.717629
F3	C17	1.369378
F4	C18	1.342730
F5	C18	1.344642
F6	C21	1.330400
F7	C21	1.331557
F8	C21	1.331661
F9	C24	1.324526
F10	C29	1.332646
F11	C30	1.336061
O12	C19	1.364957
O12	C18	1.363918
O13	C26	1.212272
O14	C28	1.214584
N15	C20	1.398587
N15	C26	1.351764
N15	H36	1.014872
N16	C26	1.397537
N16	H37	1.012544
N16	C28	1.362632
C17	H34	1.094512
C17	C18	1.528480
C17	C21	1.527390
C19	C23	1.388865
C19	C22	1.390041
C20	C24	1.386395
C20	C25	1.386750
C22	C24	1.384192
C23	C25	1.382393
C25	H35	1.081635
C27	C28	1.490110
C27	C30	1.388215
C27	C29	1.389942
C29	C31	1.377807
C30	C32	1.378838
C31	H38	1.081552
C31	C33	1.387025
C32	H39	1.081349
C32	C33	1.386317
C33	H40	1.081378

Solvation input


CPCM Dielectric	-0.03640601Eh
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	-2806.52575617	Eh
Nuclear Repulsion	3861.24985494	Eh
Electronic Energy	-6667.77561111	Eh
One Electron Energy	-11559.67866502	Eh
Two Electron Energy	4891.90305390	Eh
Potential Energy	-5605.22852420	Eh
Kinetic Energy	2798.70276803	Eh
Virial Ratio	2.00279522
Dispersion correction	-0.020436274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.49324	51.09701	-3.39623
y	3.80721	-3.54797	0.25924
z	-1.06774	1.05319	-0.01454
μ [Debye]			8.65771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.52575617	Eh
Final Single Point Energy	-2806.54619245
CPCM Dielectric	-0.03640601	Eh
Nuclear Repulsion	3861.24985494	Eh
Dispersion correction	-0.020436274	Eh

Report data

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