Noviflumuron_CONF6_water

Title:	Noviflumuron_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343380
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_CONF6_water
Cl	2.123064	-2.173131	1.402975
Cl	2.343283	3.065813	0.176917
F	5.681874	-1.065826	1.144477
F	3.782302	-1.045630	-0.876112
F	4.162002	1.031852	-1.242420
F	6.792650	0.441400	-1.827118
F	6.380885	-1.643909	-1.464253
F	7.888746	-0.634229	-0.318292
F	-0.703573	-1.765436	1.089979
F	-6.732703	1.709397	1.104571
F	-5.988080	-2.174867	-1.384409
O	3.484075	0.403102	0.794913
O	-2.542062	2.423349	-0.594415
O	-4.265895	-1.103882	0.667856
N	-2.067967	0.426590	0.411089
N	-4.230569	0.979340	-0.250545
C	5.678576	-0.079527	0.191648
C	4.237358	0.078262	-0.296844
C	2.120773	0.430538	0.666400
C	-0.683887	0.505386	0.496288
C	6.689333	-0.488305	-0.879840
C	1.372693	-0.713378	0.924026
C	1.452225	1.608757	0.377301
C	-0.002307	-0.661422	0.836659
C	0.070383	1.656489	0.295441
C	-2.883884	1.342739	-0.159550
C	-6.305755	-0.226147	-0.134712
C	-4.844760	-0.170317	0.144719
C	-7.207816	0.702287	0.366703
C	-6.833131	-1.273556	-0.880174
C	-8.566047	0.612894	0.149805
C	-8.181107	-1.395472	-1.137982
C	-9.042094	-0.443044	-0.612047
H	6.006037	0.864946	0.635936
H	-0.406245	2.597154	0.078937
H	-2.510293	-0.444438	0.696223
H	-4.793941	1.679810	-0.718232
H	-9.234802	1.351527	0.569952
H	-8.549355	-2.215617	-1.738833
H	-10.103504	-0.525782	-0.799369

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	1.709774
Cl2	C23	1.719637
F3	C17	1.371379
F4	C18	1.343786
F5	C18	1.345038
F6	C21	1.331301
F7	C21	1.331202
F8	C21	1.332374
F9	C24	1.332213
F10	C29	1.335834
F11	C30	1.334438
O12	C18	1.365610
O12	C19	1.369621
O13	C26	1.213947
O14	C28	1.216676
N15	C20	1.388937
N15	C26	1.353026
N15	H36	1.017666
N16	C28	1.362048
N16	C26	1.397820
N16	H37	1.013300
C17	C18	1.529912
C17	C21	1.528665
C17	H34	1.093916
C19	C23	1.385184
C19	C22	1.390877
C20	C25	1.390791
C20	C24	1.393501
C22	C24	1.378752
C23	C25	1.385087
C25	H35	1.076522
C27	C28	1.488524
C27	C30	1.389570
C27	C29	1.388208
C29	C31	1.378342
C30	C32	1.377813
C31	H38	1.081358
C31	C33	1.386378
C32	C33	1.387453
C32	H39	1.081326
C33	H40	1.080984

Solvation input


CPCM Dielectric	-0.03753631Eh
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	-2806.51519847	Eh
Nuclear Repulsion	3861.06234106	Eh
Electronic Energy	-6667.57753953	Eh
One Electron Energy	-11559.09438889	Eh
Two Electron Energy	4891.51684936	Eh
Potential Energy	-5605.16296068	Eh
Kinetic Energy	2798.64776221	Eh
Virial Ratio	2.00281116
Dispersion correction	-0.020268273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.57994	49.94924	-3.63070
y	6.72637	-5.86243	0.86394
z	0.22090	-0.37654	-0.15564
μ [Debye]			9.49442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.51519847	Eh
Final Single Point Energy	-2806.53546674
CPCM Dielectric	-0.03753631	Eh
Nuclear Repulsion	3861.06234106	Eh
Dispersion correction	-0.020268273	Eh

Report data

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