Noviflumuron_CONF45_octanol

Title:	Noviflumuron_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343403
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_CONF45_octanol
Cl	2.147784	0.005781	-2.929105
Cl	2.293975	1.178448	2.331364
F	5.576707	1.292966	1.118927
F	3.942987	-1.007527	0.976890
F	4.386104	-1.156989	-1.114648
F	6.974154	-1.573492	-0.348320
F	6.613814	-1.117806	1.727375
F	7.969903	0.092315	0.581522
F	-0.658747	-0.352921	-2.417155
F	-6.409277	1.905239	0.986328
F	-6.391372	-2.568602	-0.341691
O	3.445185	0.720576	-0.352079
O	-2.578942	1.586707	-1.559085
O	-4.260533	-1.086909	1.093581
N	-2.053513	-0.022015	-0.049816
N	-4.274540	0.479667	-0.562055
C	5.696544	0.368109	0.115299
C	4.327262	-0.286547	-0.089385
C	2.101659	0.490214	-0.265867
C	-0.669746	0.174049	-0.129810
C	6.821180	-0.582817	0.526858
C	1.379008	0.166471	-1.408930
C	1.427376	0.674486	0.934691
C	0.007499	-0.001834	-1.327111
C	0.054172	0.522490	1.000351
C	-2.914735	0.733739	-0.766621
C	-6.356642	-0.329059	0.311237
C	-4.864731	-0.357216	0.335335
C	-7.085199	0.799148	0.657704
C	-7.075771	-1.474869	0.001675
C	-8.463717	0.810791	0.693007
C	-8.453506	-1.510722	0.013234
C	-9.138532	-0.355733	0.364092
H	5.982975	0.868402	-0.815437
H	-0.468233	0.679579	1.934642
H	-2.419132	-0.633469	0.672762
H	-4.878119	1.029557	-1.161017
H	-8.996527	1.709122	0.975563
H	-8.978853	-2.419990	-0.247295
H	-10.219741	-0.365783	0.382673

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	1.711073
Cl2	C23	1.719205
F3	C17	1.370033
F4	C18	1.343288
F5	C18	1.346215
F6	C21	1.330705
F7	C21	1.330584
F8	C21	1.333550
F9	C24	1.324893
F10	C29	1.337274
F11	C30	1.335123
O12	C19	1.365856
O12	C18	1.364318
O13	C26	1.211739
O14	C28	1.213443
N15	C20	1.399875
N15	C26	1.351546
N15	H36	1.014728
N16	C26	1.398381
N16	H37	1.012641
N16	C28	1.361619
C17	H34	1.094808
C17	C18	1.531471
C17	C21	1.529198
C19	C22	1.390549
C19	C23	1.389228
C20	C25	1.386626
C20	C24	1.386768
C22	C24	1.384217
C23	C25	1.383150
C25	H35	1.081889
C27	C28	1.492371
C27	C30	1.387752
C27	C29	1.386970
C29	C31	1.379019
C30	C32	1.378250
C31	H38	1.082000
C31	C33	1.387205
C32	H39	1.081958
C32	C33	1.387934
C33	H40	1.081415

Solvation input


CPCM Dielectric	-0.03641116Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2806.52536640	Eh
Nuclear Repulsion	3858.30382355	Eh
Electronic Energy	-6664.82918994	Eh
One Electron Energy	-11553.75989749	Eh
Two Electron Energy	4888.93070755	Eh
Potential Energy	-5605.17403793	Eh
Kinetic Energy	2798.64867154	Eh
Virial Ratio	2.00281446
Dispersion correction	-0.020538128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.52978	51.24567	-3.28411
y	3.24937	-3.08343	0.16594
z	1.27721	-1.16406	0.11314
μ [Debye]			8.36314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.5253664	Eh
Final Single Point Energy	-2806.54590452
CPCM Dielectric	-0.03641116	Eh
Nuclear Repulsion	3858.30382355	Eh
Dispersion correction	-0.020538128	Eh

Report data

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