Hexaflumuron_CONF4_octanol

Title:	Hexaflumuron_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343597
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_CONF4_octanol
Cl	-2.747479	-2.731365	1.003948
Cl	-3.251910	1.750718	-1.914428
F	-4.640034	1.322030	0.793634
F	-4.713550	-0.560801	1.819307
F	-6.718022	0.585510	-0.811293
F	-7.156711	0.395954	1.321327
F	5.787959	-0.105838	-2.144679
F	5.498496	-0.074824	2.518046
O	-4.241455	-0.551807	-0.366452
O	1.729671	1.962488	-1.337527
O	3.544891	-1.165471	0.654903
N	1.290997	-0.018793	-0.285331
N	3.462362	0.786963	-0.515085
C	-0.096052	-0.092550	-0.360271
C	-2.879181	-0.401702	-0.349376
C	-0.687010	-1.183228	0.279310
C	-0.900687	0.818647	-1.040199
C	-2.058583	-1.334362	0.274818
C	-2.274623	0.650355	-1.022754
C	-4.959661	0.026306	0.633512
C	5.589825	-0.087000	0.184770
C	2.092017	0.965522	-0.749853
C	4.106029	-0.223929	0.130865
C	-6.443434	-0.127435	0.301307
C	6.386889	-0.060292	-0.950968
C	6.242018	-0.061566	1.411042
C	7.763641	-0.010082	-0.891247
C	7.614148	0.000137	1.521095
C	8.367431	0.021663	0.356392
H	-0.071369	-1.918338	0.782131
H	-0.481709	1.652205	-1.578007
H	1.753828	-0.776640	0.210869
H	4.021503	1.557299	-0.861805
H	-6.725780	-1.171041	0.152273
H	8.349253	-0.001535	-1.800352
H	8.082902	0.031206	2.495243
H	9.445861	0.063921	0.423040

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	1.719833
Cl2	C19	1.720747
F3	C20	1.344136
F4	C20	1.345873
F5	C24	1.349655
F6	C24	1.350237
F7	C25	1.336315
F8	C26	1.333589
O9	C15	1.370625
O9	C20	1.360133
O10	C22	1.212682
O11	C23	1.214905
N12	H32	1.017231
N12	C22	1.351403
N12	C14	1.391029
N13	H33	1.013050
N13	C22	1.401729
N13	C23	1.361419
C14	C17	1.392846
C14	C16	1.395662
C15	C18	1.390271
C15	C19	1.387715
C16	H30	1.082695
C16	C18	1.379882
C17	H31	1.076847
C17	C19	1.384315
C20	C24	1.528260
C21	C26	1.389153
C21	C25	1.387777
C21	C23	1.491075
C24	H34	1.091350
C25	C27	1.378961
C26	C28	1.377919
C27	H35	1.081428
C27	C29	1.386425
C28	C29	1.387239
C28	H36	1.081508
C29	H37	1.081314

Solvation input


CPCM Dielectric	-0.03302522Eh
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	-2469.43822719	Eh
Nuclear Repulsion	3082.47532402	Eh
Electronic Energy	-5551.91355121	Eh
One Electron Energy	-9536.55473772	Eh
Two Electron Energy	3984.64118651	Eh
Potential Energy	-4932.00506511	Eh
Kinetic Energy	2462.56683792	Eh
Virial Ratio	2.00279034
Dispersion correction	-0.017973212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.03009	-38.12310	3.90699
y	-0.65750	-0.13982	-0.79732
z	-2.19903	2.24928	0.05026
μ [Debye]			10.13628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2469.43822719	Eh
Final Single Point Energy	-2469.4562004
CPCM Dielectric	-0.03302522	Eh
Nuclear Repulsion	3082.47532402	Eh
Dispersion correction	-0.017973212	Eh

Report data

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