Noviflumuron_CONF48_octanol

Title:	Noviflumuron_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343402
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_CONF48_octanol
Cl	2.259243	-2.258617	-1.664340
Cl	2.170551	2.829948	0.102971
F	5.798739	1.611921	-0.378086
F	3.933469	0.657698	1.352296
F	4.109808	-1.328171	0.561521
F	6.820810	-1.489541	0.909079
F	6.622507	0.362433	1.993768
F	7.966416	0.239102	0.323216
F	-0.580522	-2.063703	-1.335237
F	-6.412442	2.235826	1.309825
F	-6.445234	-1.792252	-1.055085
O	3.449837	0.317508	-0.799113
O	-2.237657	-1.736531	0.919396
O	-4.462510	1.341067	-0.672028
N	-2.086695	0.092237	-0.417543
N	-4.144388	-0.648657	0.391900
C	5.692338	0.257721	-0.202323
C	4.256275	-0.029362	0.243451
C	2.093728	0.243143	-0.647184
C	-0.690033	0.120689	-0.472453
C	6.782099	-0.164759	0.782245
C	1.421348	-0.918509	-1.010448
C	1.364675	1.351316	-0.237090
C	0.040645	-0.966520	-0.929473
C	-0.013038	1.284495	-0.138226
C	-2.757200	-0.815356	0.329168
C	-6.373198	0.216876	0.134840
C	-4.908148	0.368618	-0.097926
C	-7.086464	1.200450	0.807903
C	-7.101771	-0.849620	-0.372807
C	-8.450230	1.131645	0.994257
C	-8.468519	-0.954962	-0.224681
C	-9.133643	0.045616	0.467262
H	5.873014	-0.253032	-1.153594
H	-0.576149	2.144065	0.200588
H	-2.590984	0.911859	-0.741620
H	-4.605231	-1.365805	0.939057
H	-8.965885	1.911528	1.538151
H	-8.999422	-1.797655	-0.646398
H	-10.205184	-0.020613	0.596846

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	1.710419
Cl2	C23	1.717973
F3	C17	1.369698
F4	C18	1.343798
F5	C18	1.345186
F6	C21	1.331403
F7	C21	1.330860
F8	C21	1.332823
F9	C24	1.324501
F10	C29	1.333505
F11	C30	1.336076
O12	C19	1.366618
O12	C18	1.362938
O13	C26	1.211139
O14	C28	1.214020
N15	H36	1.015438
N15	C20	1.398031
N15	C26	1.353100
N16	H37	1.012945
N16	C26	1.398576
N16	C28	1.363124
C17	C18	1.530819
C17	H34	1.094728
C17	C21	1.528215
C19	C23	1.388432
C19	C22	1.390500
C20	C24	1.387365
C20	C25	1.387254
C22	C24	1.383909
C23	C25	1.382871
C25	H35	1.082012
C27	C29	1.388949
C27	C28	1.491166
C27	C30	1.387782
C29	C31	1.378158
C30	C32	1.378781
C31	H38	1.081637
C31	C33	1.387168
C32	H39	1.081589
C32	C33	1.386482
C33	H40	1.081378

Solvation input


CPCM Dielectric	-0.03660714Eh
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	-2806.52598256	Eh
Nuclear Repulsion	3859.21462573	Eh
Electronic Energy	-6665.74060829	Eh
One Electron Energy	-11555.60028336	Eh
Two Electron Energy	4889.85967507	Eh
Potential Energy	-5605.19557059	Eh
Kinetic Energy	2798.66958803	Eh
Virial Ratio	2.00280719
Dispersion correction	-0.020416382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.43715	50.93639	-3.50076
y	2.12680	-1.92070	0.20611
z	-0.64202	0.29362	-0.34840
μ [Debye]			8.95752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.52598256	Eh
Final Single Point Energy	-2806.54639894
CPCM Dielectric	-0.03660714	Eh
Nuclear Repulsion	3859.21462573	Eh
Dispersion correction	-0.020416382	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License