Noviflumuron_CONF49_octanol

Title:	Noviflumuron_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343401
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_octanol
Cl	2.196629	0.052793	-2.767523
Cl	2.243605	1.445401	2.441142
F	5.844078	1.222490	1.042511
F	3.983192	-0.764110	1.306648
F	4.119676	-1.248576	-0.776840
F	6.817498	-1.681313	-0.681800
F	6.648982	-1.423151	1.447953
F	7.994191	-0.184952	0.322194
F	-0.612803	-0.280394	-2.298885
F	-6.610828	2.031705	0.402409
F	-6.240098	-2.624389	0.207208
O	3.461234	0.805681	-0.189320
O	-2.581162	1.615420	-1.601420
O	-4.275309	-0.819445	1.253343
N	-2.056305	0.139838	0.038516
N	-4.276225	0.539259	-0.572722
C	5.718270	0.278392	0.056915
C	4.280541	-0.245311	0.104417
C	2.107508	0.624274	-0.123083
C	-0.672657	0.338926	-0.032872
C	6.801305	-0.777316	0.294854
C	1.402600	0.268034	-1.267744
C	1.409007	0.873128	1.051780
C	0.028258	0.112487	-1.208415
C	0.033023	0.735028	1.093721
C	-2.917118	0.817158	-0.754016
C	-6.364611	-0.291891	0.290311
C	-4.877308	-0.220244	0.385792
C	-7.185416	0.827928	0.319061
C	-6.998133	-1.528370	0.239828
C	-8.561417	0.745307	0.288303
C	-8.369105	-1.660694	0.194213
C	-9.144046	-0.510684	0.221071
H	5.893970	0.739882	-0.919989
H	-0.506754	0.938017	2.008961
H	-2.428227	-0.412608	0.804349
H	-4.862858	0.990814	-1.263086
H	-9.162673	1.643657	0.320883
H	-8.820279	-2.642012	0.138103
H	-10.221672	-0.595504	0.190833

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	1.710599
Cl2	C23	1.718830
F3	C17	1.370601
F4	C18	1.342732
F5	C18	1.345003
F6	C21	1.330912
F7	C21	1.330392
F8	C21	1.332148
F9	C24	1.324553
F10	C29	1.336479
F11	C30	1.333019
O12	C19	1.367432
O12	C18	1.364599
O13	C26	1.211686
O14	C28	1.214121
N15	C20	1.399719
N15	C26	1.351987
N15	H36	1.014900
N16	C26	1.399024
N16	H37	1.012246
N16	C28	1.362679
C17	H34	1.094616
C17	C18	1.530878
C17	C21	1.531045
C19	C22	1.390702
C19	C23	1.389293
C20	C25	1.387117
C20	C24	1.387248
C22	C24	1.384388
C23	C25	1.383533
C25	H35	1.081771
C27	C30	1.390244
C27	C28	1.492086
C27	C29	1.388720
C29	C31	1.378822
C30	C32	1.378098
C31	H38	1.081482
C31	C33	1.386178
C32	H39	1.081523
C32	C33	1.387003
C33	H40	1.081382

Solvation input


CPCM Dielectric	-0.03630101Eh
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	-2806.52580934	Eh
Nuclear Repulsion	3854.92769900	Eh
Electronic Energy	-6661.45350834	Eh
One Electron Energy	-11546.96515617	Eh
Two Electron Energy	4885.51164783	Eh
Potential Energy	-5605.17583388	Eh
Kinetic Energy	2798.65002454	Eh
Virial Ratio	2.00281414
Dispersion correction	-0.020387854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.61646	51.21344	-3.40302
y	3.22224	-3.23111	-0.00887
z	0.77760	-0.85667	-0.07908
μ [Debye]			8.65216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.52580934	Eh
Final Single Point Energy	-2806.5461972
CPCM Dielectric	-0.03630101	Eh
Nuclear Repulsion	3854.927699	Eh
Dispersion correction	-0.020387854	Eh

Report data

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