Noviflumuron_CONF8_water

Title:	Noviflumuron_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343379
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_CONF8_water
Cl	1.985985	-2.806440	0.040006
Cl	2.451309	2.302657	-1.594829
F	5.863950	0.946833	-1.087779
F	3.951142	1.141621	0.794186
F	4.079230	-0.943533	1.278354
F	6.752917	-0.947454	1.733455
F	6.614392	1.194811	1.577661
F	7.977474	0.114415	0.316818
F	-0.803505	-2.149414	0.142699
F	-6.154013	-0.910237	2.375643
F	-6.639456	0.711540	-1.980102
O	3.466750	-0.355501	-0.790518
O	-2.518507	2.314803	-0.861006
O	-4.280694	-1.240403	0.241033
N	-2.064369	0.126754	-0.382813
N	-4.231837	0.969546	-0.297133
C	5.710099	-0.096469	-0.210585
C	4.261927	-0.059963	0.281074
C	2.111727	-0.195656	-0.668098
C	-0.682691	0.098312	-0.516936
C	6.769901	0.071662	0.878997
C	1.313795	-1.269373	-0.288217
C	1.495780	0.998313	-1.008348
C	-0.053992	-1.109571	-0.220535
C	0.120456	1.155031	-0.935447
C	-2.872942	1.199575	-0.538248
C	-6.338852	-0.087261	0.197733
C	-4.861773	-0.188991	0.044749
C	-6.941209	-0.500453	1.380356
C	-7.183847	0.340407	-0.817925
C	-8.305843	-0.477494	1.567717
C	-8.555337	0.373175	-0.680368
C	-9.106579	-0.037931	0.523490
H	5.889420	-1.044811	-0.727324
H	-0.311252	2.103251	-1.207084
H	-2.525657	-0.732775	-0.091726
H	-4.795945	1.806596	-0.389443
H	-8.732934	-0.796568	2.508467
H	-9.177191	0.708204	-1.499133
H	-10.179908	-0.017254	0.650353

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	1.709428
Cl2	C23	1.719974
F3	C17	1.371721
F4	C18	1.343010
F5	C18	1.344857
F6	C21	1.330032
F7	C21	1.331833
F8	C21	1.332706
F9	C24	1.332285
F10	C29	1.333490
F11	C30	1.335948
O12	C18	1.366733
O12	C19	1.369899
O13	C26	1.213891
O14	C28	1.217229
N15	C20	1.388464
N15	C26	1.352367
N15	H36	1.017992
N16	C26	1.399159
N16	H37	1.013603
N16	C28	1.362318
C17	C18	1.529792
C17	H34	1.094773
C17	C21	1.529260
C19	C22	1.390638
C19	C23	1.385901
C20	C25	1.391708
C20	C24	1.393592
C22	C24	1.378753
C23	C25	1.386143
C25	H35	1.076698
C27	C28	1.488461
C27	C29	1.390021
C27	C30	1.388696
C29	C31	1.377627
C30	C32	1.378760
C31	C33	1.387373
C31	H38	1.081307
C32	H39	1.081352
C32	C33	1.386416
C33	H40	1.080998

Solvation input


CPCM Dielectric	-0.03742852Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2806.51532844	Eh
Nuclear Repulsion	3856.41419121	Eh
Electronic Energy	-6662.92951965	Eh
One Electron Energy	-11549.80235358	Eh
Two Electron Energy	4886.87283393	Eh
Potential Energy	-5605.15074868	Eh
Kinetic Energy	2798.63542024	Eh
Virial Ratio	2.00281563
Dispersion correction	-0.020225051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.08846	50.30120	-3.78725
y	3.35398	-3.68061	-0.32663
z	-3.43815	3.30095	-0.13720
μ [Debye]			9.66846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.51532844	Eh
Final Single Point Energy	-2806.5355535
CPCM Dielectric	-0.03742852	Eh
Nuclear Repulsion	3856.41419121	Eh
Dispersion correction	-0.020225051	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License