Noviflumuron_CONF1_water

Title:	Noviflumuron_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343395
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_CONF1_water
Cl	2.225498	-2.304676	0.609757
Cl	2.448562	3.019092	-0.193812
F	6.140859	1.371100	-0.161696
F	3.999735	-1.075882	-1.498383
F	4.087752	1.037931	-1.845035
F	7.582045	-0.869430	0.593775
F	5.833695	-2.092401	0.296458
F	5.796268	-0.471004	1.717055
F	-0.599910	-1.856449	0.414050
F	-6.448789	1.446636	1.672128
F	-6.155520	-1.906295	-1.571990
O	3.589503	0.314747	0.206161
O	-2.550904	2.556216	-0.381119
O	-4.114641	-1.193752	0.305329
N	-1.972459	0.383167	0.032357
N	-4.195279	1.032586	-0.162182
C	5.817375	0.107780	-0.584348
C	4.325982	0.092293	-0.917770
C	2.224048	0.356280	0.102812
C	-0.586877	0.459869	0.044887
C	6.250440	-0.849519	0.524863
C	1.476667	-0.803339	0.278965
C	1.553248	1.555658	-0.073359
C	0.100678	-0.735979	0.243067
C	0.168886	1.618477	-0.101605
C	-2.843640	1.395845	-0.178265
C	-6.244857	-0.220081	0.044899
C	-4.756866	-0.183725	0.084882
C	-7.045001	0.570845	0.858834
C	-6.896154	-1.138658	-0.770458
C	-8.419488	0.468601	0.878705
C	-8.267745	-1.264827	-0.798183
C	-9.021986	-0.455125	0.038825
H	6.373357	-0.130815	-1.496698
H	-0.307365	2.575151	-0.233507
H	-2.391652	-0.532080	0.184130
H	-4.815247	1.803600	-0.379110
H	-9.002817	1.093799	1.540669
H	-8.735747	-1.981448	-1.459088
H	-10.099060	-0.547345	0.037387

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	1.710025
Cl2	C23	1.719807
F3	C17	1.370859
F4	C18	1.344686
F5	C18	1.345662
F6	C21	1.333536
F7	C21	1.330639
F8	C21	1.330739
F9	C24	1.332483
F10	C29	1.335637
F11	C30	1.334263
O12	C18	1.362023
O12	C19	1.369990
O13	C26	1.213798
O14	C28	1.217047
N15	C20	1.387760
N15	C26	1.352344
N15	H36	1.018054
N16	C28	1.362290
N16	C26	1.399694
N16	H37	1.012858
C17	C18	1.528288
C17	H34	1.094726
C17	C21	1.527847
C19	C23	1.385466
C19	C22	1.390800
C20	C25	1.391046
C20	C24	1.393578
C22	C24	1.378104
C23	C25	1.386074
C25	H35	1.076772
C27	C28	1.488972
C27	C30	1.390244
C27	C29	1.388627
C29	C31	1.378428
C30	C32	1.377661
C31	H38	1.081361
C31	C33	1.386244
C32	C33	1.387472
C32	H39	1.081373
C33	H40	1.081016

Solvation input


CPCM Dielectric	-0.03783297Eh
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	-2806.51562804	Eh
Nuclear Repulsion	3896.50608166	Eh
Electronic Energy	-6703.02170969	Eh
One Electron Energy	-11630.28190044	Eh
Two Electron Energy	4927.26019075	Eh
Potential Energy	-5605.16544628	Eh
Kinetic Energy	2798.64981824	Eh
Virial Ratio	2.00281057
Dispersion correction	-0.020722720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.29774	48.74730	-3.55044
y	5.32243	-5.41619	-0.09376
z	-1.87935	1.12845	-0.75090
μ [Debye]			9.22721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.51562804	Eh
Final Single Point Energy	-2806.53635076
CPCM Dielectric	-0.03783297	Eh
Nuclear Repulsion	3896.50608166	Eh
Dispersion correction	-0.020722720	Eh

Report data

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