Noviflumuron_CONF3_gas

Title:	Noviflumuron_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343419
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_CONF3_gas
Cl	2.284839	-1.919069	1.432986
Cl	2.365735	1.821755	-2.439206
F	6.519826	1.425705	0.767858
F	3.993899	2.072180	0.139186
F	4.084240	0.532692	1.621372
F	6.171158	-1.291583	1.372626
F	7.664286	-0.798782	-0.094181
F	5.798837	-1.667460	-0.719594
F	-0.559714	-1.538040	1.248720
F	-6.198749	-0.099831	2.516318
F	-6.508959	-0.262068	-2.145022
O	3.575612	-0.033282	-0.480960
O	-2.556584	1.845660	-1.662656
O	-4.182275	-1.106800	0.718645
N	-1.986752	0.092221	-0.305482
N	-4.208877	0.729168	-0.624300
C	5.792598	0.593174	-0.034853
C	4.314421	0.779200	0.324741
C	2.212536	0.044262	-0.427025
C	-0.599636	0.125922	-0.403198
C	6.352888	-0.820865	0.144535
C	1.495369	-0.786763	0.428439
C	1.511089	0.875937	-1.286864
C	0.115605	-0.734245	0.428416
C	0.126462	0.926613	-1.280244
C	-2.848870	0.942806	-0.918470
C	-6.289304	-0.176517	0.183078
C	-4.797058	-0.252245	0.123643
C	-6.936016	-0.144419	1.414081
C	-7.095887	-0.211574	-0.947013
C	-8.311229	-0.124311	1.526357
C	-8.473939	-0.208727	-0.880271
C	-9.072359	-0.161216	0.368647
H	5.926833	0.885775	-1.081631
H	-0.378912	1.592723	-1.958815
H	-2.403003	-0.609475	0.301542
H	-4.801482	1.408478	-1.077675
H	-8.771530	-0.082227	2.503434
H	-9.059851	-0.247898	-1.787653
H	-10.151018	-0.153122	0.441370

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	1.707189
Cl2	C23	1.718396
F3	C17	1.366131
F4	C18	1.344977
F5	C18	1.339777
F6	C21	1.327708
F7	C21	1.333131
F8	C21	1.330569
F9	C24	1.332307
F10	C29	1.326830
F11	C30	1.335013
O12	C19	1.366345
O12	C18	1.362028
O13	C26	1.205981
O14	C28	1.209235
N15	C20	1.390962
N15	C26	1.357386
N15	H36	1.016917
N16	C26	1.407763
N16	H37	1.009055
N16	C28	1.366948
C17	H34	1.095161
C17	C18	1.532619
C17	C21	1.531539
C19	C22	1.391672
C19	C23	1.386735
C20	C24	1.393929
C20	C25	1.391953
C22	C24	1.380763
C23	C25	1.385570
C25	H35	1.076831
C27	C29	1.390912
C27	C30	1.388852
C27	C28	1.495348
C29	C31	1.379935
C30	C32	1.379670
C31	H38	1.080892
C31	C33	1.385992
C32	H39	1.080819
C32	C33	1.385698
C33	H40	1.081138

Total SCF energy

	Value	Units
Total Energy	-2806.50628802	Eh
Nuclear Repulsion	3878.81450347	Eh
Electronic Energy	-6685.32079148	Eh
One Electron Energy	-11594.41584760	Eh
Two Electron Energy	4909.09505611	Eh
Potential Energy	-5605.19461097	Eh
Kinetic Energy	2798.68832295	Eh
Virial Ratio	2.00279344
Dispersion correction	-0.020597820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.50837	50.37787	-3.13050
y	4.26856	-4.07006	0.19850
z	-5.52872	5.04951	-0.47921
μ [Debye]			8.06558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.50628802	Eh
Final Single Point Energy	-2806.52688584
Nuclear Repulsion	3878.81450347	Eh
Dispersion correction	-0.020597820	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License