Hexaflumuron_CONF2_octanol

Title:	Hexaflumuron_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343599
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H8Cl2F6N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Hexaflumuron_CONF2_octanol
Cl	-2.885421	-2.688709	-0.137854
Cl	-3.201219	2.635586	-0.779257
F	-4.827758	1.198636	1.386093
F	-4.482549	-0.892496	1.721251
F	-6.556275	-1.531749	0.030775
F	-6.902500	0.594342	-0.337916
F	5.864915	-2.011468	-1.333041
F	5.358474	1.586642	1.609024
O	-4.279297	-0.090548	-0.359366
O	1.799473	2.283762	-0.950245
O	3.476715	-1.324674	0.141805
N	1.273101	0.136123	-0.379356
N	3.482156	0.863610	-0.485205
C	-0.117801	0.161863	-0.401024
C	-2.913215	-0.002634	-0.341145
C	-0.753353	-1.072444	-0.258450
C	-0.887271	1.312512	-0.554130
C	-2.129985	-1.146568	-0.234069
C	-2.268508	1.211912	-0.523106
C	-4.955395	-0.014381	0.817576
C	5.553555	-0.206412	0.120898
C	2.120133	1.159820	-0.626311
C	4.077338	-0.289150	-0.067881
C	-6.436848	-0.297247	0.562947
C	6.397610	-1.126807	-0.489745
C	6.145230	0.706445	0.984590
C	7.758881	-1.141392	-0.275358
C	7.499409	0.720910	1.242036
C	8.299623	-0.211812	0.601090
H	-0.168582	-1.979751	-0.170322
H	-0.436771	2.281497	-0.690111
H	1.701700	-0.759686	-0.161618
H	4.077633	1.652424	-0.706478
H	-7.024508	-0.234096	1.480755
H	8.382218	-1.866769	-0.780695
H	7.915710	1.440854	1.933818
H	9.364622	-0.216124	0.788798

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	C18	1.719924
Cl2	C19	1.721166
F3	C20	1.345702
F4	C20	1.345845
F5	C24	1.349617
F6	C24	1.350303
F7	C25	1.333243
F8	C26	1.335533
O9	C20	1.359449
O9	C15	1.369029
O10	C22	1.212849
O11	C23	1.215330
N12	C22	1.351446
N12	H32	1.016652
N12	C14	1.391309
N13	H33	1.012809
N13	C22	1.400985
N13	C23	1.362812
C14	C17	1.392666
C14	C16	1.395624
C15	C19	1.387040
C15	C18	1.390503
C16	H30	1.083019
C16	C18	1.378842
C17	H31	1.077206
C17	C19	1.385243
C20	C24	1.529559
C21	C26	1.389011
C21	C23	1.490537
C21	C25	1.390123
C24	H34	1.091652
C25	C27	1.378127
C26	C28	1.378510
C27	H35	1.081705
C27	C29	1.387329
C28	H36	1.081752
C28	C29	1.386046
C29	H37	1.081423

Solvation input


CPCM Dielectric	-0.03384378Eh
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	-2469.43813179	Eh
Nuclear Repulsion	3089.54815357	Eh
Electronic Energy	-5558.98628536	Eh
One Electron Energy	-9551.02812819	Eh
Two Electron Energy	3992.04184283	Eh
Potential Energy	-4931.99700417	Eh
Kinetic Energy	2462.55887238	Eh
Virial Ratio	2.00279354
Dispersion correction	-0.018026042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.24840	-37.57023	3.67817
y	1.37193	-1.56797	-0.19604
z	-0.04662	0.93600	0.88938
μ [Debye]			9.63150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2469.43813179	Eh
Final Single Point Energy	-2469.45615783
CPCM Dielectric	-0.03384378	Eh
Nuclear Repulsion	3089.54815357	Eh
Dispersion correction	-0.018026042	Eh

Report data

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