Noviflumuron_CONF45_water

Title:	Noviflumuron_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343385
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_water
Cl	2.127687	0.010103	-2.946145
Cl	2.321602	1.195131	2.307261
F	5.555701	1.256436	1.154268
F	3.910905	-1.029348	0.901099
F	4.403241	-1.110211	-1.184110
F	6.936453	-1.613222	-0.317495
F	6.560320	-1.141944	1.752017
F	7.956355	0.033174	0.620123
F	-0.670298	-0.348234	-2.410057
F	-6.430143	1.912929	0.976206
F	-6.359624	-2.568788	-0.316376
O	3.449833	0.742484	-0.381148
O	-2.578962	1.582475	-1.565306
O	-4.254347	-1.063779	1.118587
N	-2.048103	-0.005780	-0.035312
N	-4.270590	0.486990	-0.552150
C	5.693760	0.358062	0.128445
C	4.325373	-0.277101	-0.131144
C	2.104494	0.511989	-0.286251
C	-0.664686	0.192568	-0.125701
C	6.793857	-0.616144	0.551919
C	1.373842	0.180647	-1.421175
C	1.440032	0.696992	0.919365
C	0.003549	0.009973	-1.326491
C	0.067669	0.543938	0.997933
C	-2.912154	0.735821	-0.760227
C	-6.351356	-0.325561	0.321024
C	-4.860938	-0.343344	0.350818
C	-7.092825	0.798114	0.653376
C	-7.057549	-1.479944	0.014839
C	-8.471402	0.796611	0.678656
C	-8.434562	-1.529458	0.017874
C	-9.132959	-0.378563	0.354870
H	6.012311	0.878821	-0.779881
H	-0.446403	0.701068	1.936498
H	-2.407998	-0.596236	0.707329
H	-4.876249	1.037143	-1.149205
H	-9.014494	1.691729	0.949262
H	-8.949509	-2.444942	-0.239052
H	-10.213738	-0.398837	0.365619

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	1.709649
Cl2	C23	1.718011
F3	C17	1.370565
F4	C18	1.342827
F5	C18	1.344944
F6	C21	1.330556
F7	C21	1.330880
F8	C21	1.333292
F9	C24	1.325329
F10	C29	1.336480
F11	C30	1.335060
O12	C19	1.368236
O12	C18	1.366977
O13	C26	1.214904
O14	C28	1.215092
N15	C20	1.400484
N15	C26	1.349836
N15	H36	1.014731
N16	C26	1.396625
N16	H37	1.012900
N16	C28	1.361366
C17	H34	1.094404
C17	C18	1.530785
C17	C21	1.529255
C19	C22	1.389853
C19	C23	1.388973
C20	C25	1.386491
C20	C24	1.386281
C22	C24	1.384123
C23	C25	1.383105
C25	H35	1.081603
C27	C29	1.386679
C27	C28	1.490822
C27	C30	1.387465
C29	C31	1.378810
C30	C32	1.377906
C31	H38	1.081394
C31	C33	1.386913
C32	H39	1.081338
C32	C33	1.387762
C33	H40	1.081023

Solvation input


CPCM Dielectric	-0.04355300Eh
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	-2806.51322873	Eh
Nuclear Repulsion	3861.45679175	Eh
Electronic Energy	-6667.97002048	Eh
One Electron Energy	-11560.12567246	Eh
Two Electron Energy	4892.15565198	Eh
Potential Energy	-5605.17083206	Eh
Kinetic Energy	2798.65760333	Eh
Virial Ratio	2.00280693
Dispersion correction	-0.020547395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.34589	51.01879	-3.32710
y	3.33499	-3.15596	0.17903
z	1.36012	-1.19341	0.16671
μ [Debye]			8.47964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.51322873	Eh
Final Single Point Energy	-2806.53377612
CPCM Dielectric	-0.043553	Eh
Nuclear Repulsion	3861.45679175	Eh
Dispersion correction	-0.020547395	Eh

Report data

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