Noviflumuron_CONF26_octanol

Title:	Noviflumuron_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343411
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_CONF26_octanol
Cl	2.297059	2.588273	1.130360
Cl	2.388537	-2.551541	-0.487090
F	6.005348	1.385174	0.415048
F	4.031313	-0.402166	-1.882396
F	3.927689	1.642899	-1.266950
F	7.653733	-0.848152	0.080306
F	5.982512	-1.927886	-0.741891
F	5.885456	-1.135874	1.262917
F	-0.543113	2.282870	0.801600
F	-6.358177	2.054684	0.371578
F	-6.295984	-2.431954	-0.925116
O	3.578462	0.056921	0.262675
O	-2.389071	0.546907	2.157840
O	-4.219467	-0.470588	-1.391659
N	-1.968170	0.042287	-0.014305
N	-4.149032	0.156684	0.798051
C	5.779906	0.418617	-0.529390
C	4.283838	0.416210	-0.846053
C	2.213960	0.051410	0.193751
C	-0.574424	0.039455	0.106067
C	6.322054	-0.897684	0.029777
C	1.499948	1.186165	0.561604
C	1.526233	-1.099856	-0.167691
C	0.117383	1.175064	0.499499
C	0.143971	-1.104721	-0.206966
C	-2.776946	0.267333	1.044236
C	-6.274967	-0.189938	-0.270762
C	-4.786916	-0.178187	-0.358677
C	-7.017254	0.933755	0.064292
C	-6.985474	-1.334709	-0.608842
C	-8.396030	0.940189	0.068915
C	-8.362716	-1.381453	-0.603290
C	-9.059746	-0.230426	-0.265411
H	6.325756	0.664753	-1.446038
H	-0.389891	-2.003714	-0.485036
H	-2.379053	-0.312629	-0.872249
H	-4.714992	0.314999	1.622784
H	-8.937289	1.841058	0.324842
H	-8.878637	-2.296981	-0.859584
H	-10.140985	-0.246626	-0.263409

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	1.710198
Cl2	C23	1.718422
F3	C17	1.370044
F4	C18	1.344439
F5	C18	1.344902
F6	C21	1.333557
F7	C21	1.331194
F8	C21	1.329657
F9	C24	1.324671
F10	C29	1.336147
F11	C30	1.333931
O12	C19	1.366253
O12	C18	1.362322
O13	C26	1.211909
O14	C28	1.214310
N15	C20	1.398937
N15	C26	1.351027
N15	H36	1.015312
N16	C26	1.398381
N16	H37	1.012699
N16	C28	1.362738
C17	H34	1.094888
C17	C18	1.529216
C17	C21	1.529458
C19	C22	1.390251
C19	C23	1.388892
C20	C25	1.386802
C20	C24	1.386720
C22	C24	1.384004
C23	C25	1.382828
C25	H35	1.081906
C27	C28	1.490692
C27	C30	1.389107
C27	C29	1.387781
C29	C31	1.378799
C30	C32	1.378046
C31	H38	1.081677
C31	C33	1.386590
C32	C33	1.387399
C32	H39	1.081690
C33	H40	1.081362

Solvation input


CPCM Dielectric	-0.03723186Eh
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	-2806.52616983	Eh
Nuclear Repulsion	3899.58697796	Eh
Electronic Energy	-6706.11314779	Eh
One Electron Energy	-11636.63501142	Eh
Two Electron Energy	4930.52186363	Eh
Potential Energy	-5605.20256557	Eh
Kinetic Energy	2798.67639574	Eh
Virial Ratio	2.00280482
Dispersion correction	-0.020964590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.48475	49.32995	-3.15481
y	-2.49962	1.92545	-0.57417
z	-0.97909	-0.06702	-1.04612
μ [Debye]			8.57337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.52616983	Eh
Final Single Point Energy	-2806.54713442
CPCM Dielectric	-0.03723186	Eh
Nuclear Repulsion	3899.58697796	Eh
Dispersion correction	-0.020964590	Eh

Report data

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