Noviflumuron_CONF28_octanol

Title:	Noviflumuron_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343410
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_CONF28_octanol
Cl	2.452449	-0.689490	2.284590
Cl	2.188053	-0.141294	-3.066868
F	6.414239	1.711642	-0.487611
F	3.852343	1.716688	-1.328785
F	4.016762	1.489168	0.784504
F	5.812662	-1.650284	0.331038
F	6.158347	-0.024576	1.704114
F	7.644498	-0.525160	0.234562
F	-0.410424	-0.719713	2.074404
F	-6.673896	-2.393057	0.498804
F	-6.080267	2.037301	-0.844682
O	3.547772	-0.316844	-0.448289
O	-2.200358	1.330136	1.290543
O	-4.417945	-1.259601	-1.038438
N	-1.997074	-0.392943	-0.171373
N	-4.090890	0.375268	0.516186
C	5.725488	0.529814	-0.576732
C	4.242515	0.850917	-0.375837
C	2.185032	-0.289686	-0.377096
C	-0.600911	-0.346647	-0.235666
C	6.332317	-0.430832	0.447731
C	1.553107	-0.449852	0.850767
C	1.418631	-0.207330	-1.531885
C	0.171826	-0.496881	0.906552
C	0.037255	-0.216903	-1.459341
C	-2.699307	0.483656	0.580783
C	-6.325017	-0.177582	-0.153837
C	-4.858852	-0.420422	-0.280780
C	-7.192030	-1.198698	0.210105
C	-6.893909	1.052348	-0.453375
C	-8.554852	-1.013762	0.305351
C	-8.250958	1.283460	-0.382661
C	-9.074267	0.237130	0.005171
H	5.858075	0.102326	-1.575937
H	-0.555659	-0.124718	-2.359447
H	-2.496275	-1.000123	-0.813081
H	-4.564378	1.015932	1.141688
H	-9.195836	-1.829869	0.610085
H	-8.653895	2.256232	-0.630282
H	-10.141446	0.398322	0.072463

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	1.709412
Cl2	C23	1.718297
F3	C17	1.370780
F4	C18	1.345327
F5	C18	1.343399
F6	C21	1.330685
F7	C21	1.331844
F8	C21	1.332726
F9	C24	1.323838
F10	C29	1.333530
F11	C30	1.336139
O12	C19	1.364869
O12	C18	1.360729
O13	C26	1.212121
O14	C28	1.213535
N15	H36	1.014721
N15	C20	1.398409
N15	C26	1.351775
N16	C26	1.397292
N16	H37	1.012864
N16	C28	1.363101
C17	C18	1.530580
C17	H34	1.094868
C17	C21	1.529904
C19	C22	1.390191
C19	C23	1.388413
C20	C25	1.386171
C20	C24	1.387211
C22	C24	1.383207
C23	C25	1.383313
C25	H35	1.081774
C27	C29	1.388108
C27	C28	1.491551
C27	C30	1.387836
C29	C31	1.378607
C30	C32	1.378403
C31	C33	1.387311
C31	H38	1.081552
C32	C33	1.386744
C32	H39	1.081647
C33	H40	1.081380

Solvation input


CPCM Dielectric	-0.03662641Eh
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	-2806.52625407	Eh
Nuclear Repulsion	3892.06622813	Eh
Electronic Energy	-6698.59248220	Eh
One Electron Energy	-11621.29480030	Eh
Two Electron Energy	4922.70231811	Eh
Potential Energy	-5605.20677342	Eh
Kinetic Energy	2798.68051935	Eh
Virial Ratio	2.00280337
Dispersion correction	-0.020918503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.42636	49.91217	-3.51420
y	0.26296	-0.59678	-0.33382
z	-5.06371	3.82490	-1.23881
μ [Debye]			9.50907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.52625407	Eh
Final Single Point Energy	-2806.54717257
CPCM Dielectric	-0.03662641	Eh
Nuclear Repulsion	3892.06622813	Eh
Dispersion correction	-0.020918503	Eh

Report data

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