Noviflumuron_CONF49_water

Title:	Noviflumuron_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343384
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_CONF49_water
Cl	2.199400	0.054222	-2.789865
Cl	2.230154	1.286305	2.457891
F	5.752593	1.264902	1.091442
F	3.990704	-0.848101	1.225929
F	4.205732	-1.212186	-0.875534
F	6.944022	-1.526830	-0.673478
F	6.667508	-1.363886	1.455372
F	7.991613	-0.011304	0.439987
F	-0.604242	-0.320858	-2.336923
F	-6.585993	2.066849	0.366606
F	-6.285034	-2.597528	0.251394
O	3.447584	0.781558	-0.198513
O	-2.561823	1.553676	-1.619722
O	-4.294689	-0.815403	1.260783
N	-2.060205	0.049057	0.002584
N	-4.273121	0.500079	-0.596951
C	5.711804	0.338631	0.081650
C	4.301134	-0.252944	0.062271
C	2.099047	0.562487	-0.134224
C	-0.675788	0.248689	-0.056661
C	6.836048	-0.665600	0.334349
C	1.401252	0.225016	-1.288010
C	1.398714	0.761981	1.048763
C	0.029009	0.053178	-1.234698
C	0.024340	0.611752	1.084455
C	-2.910616	0.751250	-0.777026
C	-6.375561	-0.262443	0.296832
C	-4.888395	-0.219935	0.382411
C	-7.178641	0.870599	0.310099
C	-7.027751	-1.490193	0.271651
C	-8.555850	0.807131	0.291703
C	-8.400343	-1.603537	0.240150
C	-9.157471	-0.441334	0.252968
H	5.900371	0.830866	-0.877338
H	-0.517845	0.779045	2.005321
H	-2.437340	-0.478973	0.783006
H	-4.854120	0.963235	-1.284875
H	-9.143988	1.714133	0.312239
H	-8.866907	-2.578422	0.206111
H	-10.236090	-0.510923	0.234456

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	1.709321
Cl2	C23	1.718095
F3	C17	1.370884
F4	C18	1.343383
F5	C18	1.344888
F6	C21	1.330072
F7	C21	1.331428
F8	C21	1.332139
F9	C24	1.325070
F10	C29	1.336203
F11	C30	1.333503
O12	C19	1.367727
O12	C18	1.366291
O13	C26	1.214776
O14	C28	1.215980
N15	C20	1.399990
N15	C26	1.350580
N15	H36	1.014941
N16	C26	1.397116
N16	H37	1.012577
N16	C28	1.362399
C17	H34	1.094308
C17	C18	1.529813
C17	C21	1.528483
C19	C22	1.389974
C19	C23	1.389144
C20	C25	1.387134
C20	C24	1.386627
C22	C24	1.383987
C23	C25	1.383021
C25	H35	1.081640
C27	C30	1.390452
C27	C28	1.490233
C27	C29	1.388848
C29	C31	1.378793
C30	C32	1.377624
C31	H38	1.081194
C31	C33	1.386403
C32	H39	1.081315
C32	C33	1.387128
C33	H40	1.081020

Solvation input


CPCM Dielectric	-0.04342417Eh
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	-2806.51361639	Eh
Nuclear Repulsion	3855.61505114	Eh
Electronic Energy	-6662.12866754	Eh
One Electron Energy	-11548.40463585	Eh
Two Electron Energy	4886.27596831	Eh
Potential Energy	-5605.16875317	Eh
Kinetic Energy	2798.65513678	Eh
Virial Ratio	2.00280795
Dispersion correction	-0.020396932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.76049	51.27293	-3.48756
y	3.09368	-3.09248	0.00121
z	0.88843	-0.92166	-0.03323
μ [Debye]			8.86508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.51361639	Eh
Final Single Point Energy	-2806.53401333
CPCM Dielectric	-0.04342417	Eh
Nuclear Repulsion	3855.61505114	Eh
Dispersion correction	-0.020396932	Eh

Report data

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