Noviflumuron_CONF2_gas

Title:	Noviflumuron_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343420
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_CONF2_gas
Cl	2.046978	-2.205533	-1.888440
Cl	2.557270	2.176262	1.203246
F	6.021465	-0.817080	-1.317111
F	4.165057	-0.393434	1.644194
F	4.160300	-2.038518	0.274396
F	6.128258	1.462665	1.353633
F	5.643489	1.839875	-0.715681
F	7.588058	1.096092	-0.185372
F	-0.723960	-1.931237	-1.206980
F	-6.044372	1.886441	-1.165958
F	-6.627972	-2.109897	1.160212
O	3.544797	-0.032386	-0.477092
O	-2.376560	1.627447	1.716657
O	-4.278900	-1.203267	-0.620505
N	-1.970592	-0.079548	0.246005
N	-4.138696	0.562260	0.811055
C	5.832191	-0.433023	-0.021089
C	4.374054	-0.711336	0.354472
C	2.200567	-0.063544	-0.236267
C	-0.584235	-0.023236	0.149360
C	6.287276	1.024144	0.105823
C	1.397624	-1.028210	-0.837147
C	1.596743	0.921706	0.530779
C	0.033391	-0.999970	-0.628958
C	0.225427	0.950100	0.727744
C	-2.753559	0.755484	0.974190
C	-6.290872	-0.119669	-0.003438
C	-4.808637	-0.324528	0.017757
C	-6.860789	0.971275	-0.641656
C	-7.154496	-1.065169	0.529133
C	-8.225970	1.133231	-0.758007
C	-8.526264	-0.939121	0.446827
C	-9.051140	0.165234	-0.206974
H	6.465356	-1.040582	0.635279
H	-0.203800	1.732175	1.330702
H	-2.453461	-0.790912	-0.296793
H	-4.681928	1.224147	1.345241
H	-8.628647	1.994025	-1.272932
H	-9.166371	-1.692672	0.883361
H	-10.123736	0.274270	-0.287199

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	1.706742
Cl2	C23	1.717188
F3	C17	1.364917
F4	C18	1.344665
F5	C18	1.346668
F6	C21	1.332148
F7	C21	1.324669
F8	C21	1.334918
F9	C24	1.332272
F10	C29	1.333776
F11	C30	1.329265
O12	C19	1.365987
O12	C18	1.356517
O13	C26	1.205697
O14	C28	1.208380
N15	C20	1.390862
N15	H36	1.016775
N15	C26	1.356676
N16	C26	1.408032
N16	H37	1.009232
N16	C28	1.365480
C17	C18	1.531231
C17	H34	1.095831
C17	C21	1.531844
C19	C23	1.386968
C19	C22	1.391530
C20	C25	1.391928
C20	C24	1.393288
C22	C24	1.380316
C23	C25	1.385680
C25	H35	1.076771
C27	C28	1.496475
C27	C30	1.386884
C27	C29	1.386465
C29	C31	1.379669
C30	C32	1.380004
C31	C33	1.386204
C31	H38	1.080862
C32	C33	1.386561
C32	H39	1.080804
C33	H40	1.081105

Total SCF energy

	Value	Units
Total Energy	-2806.50481705	Eh
Nuclear Repulsion	3893.71388497	Eh
Electronic Energy	-6700.21870202	Eh
One Electron Energy	-11624.40594887	Eh
Two Electron Energy	4924.18724685	Eh
Potential Energy	-5605.21959883	Eh
Kinetic Energy	2798.71478178	Eh
Virial Ratio	2.00278343
Dispersion correction	-0.020847030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.11795	49.37343	-2.74452
y	2.55081	-2.48453	0.06628
z	3.32300	-2.98379	0.33922
μ [Debye]			7.03111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.50481705	Eh
Final Single Point Energy	-2806.52566408
Nuclear Repulsion	3893.71388497	Eh
Dispersion correction	-0.020847030	Eh

Report data

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