Noviflumuron_CONF25_octanol

Title:	Noviflumuron_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343412
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_CONF25_octanol
Cl	2.467725	-2.433280	0.064476
Cl	2.198734	2.934436	0.498694
F	5.999241	1.712306	0.038669
F	4.067154	-0.658933	-1.691023
F	3.920088	1.477777	-1.628385
F	5.878377	-0.473534	1.563091
F	7.668120	-0.469762	0.378790
F	6.047239	-1.790747	-0.136800
F	-0.366045	-2.212038	-0.232578
F	-6.371187	0.687379	-2.381921
F	-6.369036	-0.225293	2.207727
O	3.573935	0.329143	0.253109
O	-2.325360	-1.534491	1.551452
O	-4.278413	1.283081	-0.682530
N	-1.971796	0.067147	-0.023007
N	-4.125637	-0.629125	0.535531
C	5.783677	0.516363	-0.593391
C	4.290530	0.407009	-0.902564
C	2.211176	0.260929	0.171094
C	-0.580272	0.110409	0.083073
C	6.340105	-0.575315	0.320055
C	1.579160	-0.972127	0.062482
C	1.437990	1.411154	0.266860
C	0.198429	-1.033219	-0.020754
C	0.057846	1.333302	0.241765
C	-2.745534	-0.737171	0.742558
C	-6.297511	0.221599	-0.088730
C	-4.814220	0.354506	-0.109911
C	-7.030843	0.440673	-1.251853
C	-7.031805	-0.040929	1.062287
C	-8.407331	0.381739	-1.287144
C	-8.408887	-0.095845	1.078532
C	-9.089644	0.115381	-0.109899
H	6.330807	0.498257	-1.541454
H	-0.538472	2.230960	0.337201
H	-2.430339	0.803241	-0.552295
H	-4.646494	-1.366982	0.991445
H	-8.934155	0.541857	-2.217985
H	-8.935384	-0.294371	2.002281
H	-10.170036	0.071881	-0.119353

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	1.710123
Cl2	C23	1.718391
F3	C17	1.369762
F4	C18	1.344543
F5	C18	1.345581
F6	C21	1.329921
F7	C21	1.333497
F8	C21	1.331075
F9	C24	1.324052
F10	C29	1.331564
F11	C30	1.336146
O12	C19	1.366928
O12	C18	1.362039
O13	C26	1.211022
O14	C28	1.215415
N15	C20	1.396232
N15	C26	1.353399
N15	H36	1.015993
N16	C26	1.399721
N16	H37	1.011723
N16	C28	1.363184
C17	H34	1.094761
C17	C18	1.528736
C17	C21	1.528318
C19	C23	1.389246
C19	C22	1.389845
C20	C24	1.387458
C20	C25	1.388469
C22	C24	1.384586
C23	C25	1.382566
C25	H35	1.081893
C27	C28	1.489384
C27	C29	1.392345
C27	C30	1.390305
C29	C31	1.378201
C30	C32	1.378272
C31	H38	1.081502
C31	C33	1.386508
C32	H39	1.081630
C32	C33	1.385790
C33	H40	1.081309

Solvation input


CPCM Dielectric	-0.03664311Eh
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	-2806.52496825	Eh
Nuclear Repulsion	3900.03516662	Eh
Electronic Energy	-6706.56013487	Eh
One Electron Energy	-11637.64106727	Eh
Two Electron Energy	4931.08093239	Eh
Potential Energy	-5605.20902239	Eh
Kinetic Energy	2798.68405414	Eh
Virial Ratio	2.00280164
Dispersion correction	-0.020785503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.81837	49.48687	-3.33150
y	3.48054	-3.07903	0.40151
z	0.01040	-0.98312	-0.97271
μ [Debye]			8.88040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.52496825	Eh
Final Single Point Energy	-2806.54575376
CPCM Dielectric	-0.03664311	Eh
Nuclear Repulsion	3900.03516662	Eh
Dispersion correction	-0.020785503	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License