fluopicolide_CONF34_octanol

Title:	fluopicolide_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396890
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF34_octanol
Cl	1.233825	3.901688	0.302009
Cl	-3.980189	-0.969882	1.835784
Cl	-1.948906	-1.336357	-3.132942
F	5.767907	1.520909	1.315489
F	5.158233	-0.402598	2.059144
F	5.645435	-0.163420	-0.017941
O	-3.160697	1.085336	-0.738045
N	-1.173223	0.162324	-0.201501
N	1.428620	-0.032878	0.264266
C	-0.484303	1.419780	-0.087429
C	0.973988	1.208144	0.199218
C	1.832694	2.288523	0.392498
C	3.618765	0.761160	0.728911
C	-3.025503	-1.281412	-0.664245
C	3.169305	2.070355	0.661717
C	-2.461454	0.106121	-0.537593
C	2.706166	-0.262431	0.519147
C	5.051121	0.434454	1.021553
C	-3.788613	-1.840419	0.353947
C	-2.882837	-2.007449	-1.840109
C	-4.387944	-3.080849	0.216497
C	-3.473124	-3.249104	-2.006477
C	-4.226240	-3.777276	-0.970549
H	-0.925516	2.028434	0.708039
H	-0.589141	1.997418	-1.011733
H	-0.635388	-0.683892	-0.068265
H	3.833168	2.910322	0.815032
H	3.006100	-1.303451	0.556746
H	-4.975268	-3.498367	1.022635
H	-3.350996	-3.795674	-2.931417
H	-4.694638	-4.744958	-1.089760

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	C12	1.723117
Cl2	C19	1.729271
Cl3	C20	1.730320
F4	C18	1.334378
F5	C18	1.337432
F6	C18	1.338361
O7	C16	1.219829
N8	H26	1.011484
N8	C16	1.332537
N8	C10	1.438339
N9	C11	1.323275
N9	C17	1.322794
C10	C11	1.501189
C10	H25	1.094986
C10	H24	1.094485
C11	C12	1.393539
C12	C15	1.380799
C13	C18	1.498005
C13	C17	1.387291
C13	C15	1.385829
C14	C19	1.389799
C14	C16	1.503143
C14	C20	1.389295
C15	H27	1.081556
C17	H28	1.084019
C19	C21	1.384470
C20	C22	1.384855
C21	C23	1.385726
C21	H29	1.081263
C22	H30	1.081281
C22	C23	1.385387
C23	H31	1.081673

Solvation input


CPCM Dielectric	-0.02678238Eh
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	-2403.36685193	Eh
Nuclear Repulsion	2280.61695782	Eh
Electronic Energy	-4683.98380975	Eh
One Electron Energy	-7844.49075184	Eh
Two Electron Energy	3160.50694209	Eh
Potential Energy	-4800.89003452	Eh
Kinetic Energy	2397.52318259	Eh
Virial Ratio	2.00243738
Dispersion correction	-0.015574591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.92226	17.96119	1.03893
y	-9.66147	8.13830	-1.52318
z	-3.64380	3.91582	0.27202
μ [Debye]			4.73719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.36685193	Eh
Final Single Point Energy	-2403.38242652
CPCM Dielectric	-0.02678238	Eh
Nuclear Repulsion	2280.61695782	Eh
Dispersion correction	-0.015574591	Eh

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