diflufenzopyr_CONF3_octanol

Title:	diflufenzopyr_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357637
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F2N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
diflufenzopyr_CONF3_octanol
F	3.922343	3.076284	-0.267504
F	5.930190	-1.134386	-0.224857
O	-1.053116	2.103925	0.764387
O	1.515816	-2.981719	-0.004379
O	-1.858918	0.587195	2.197385
N	1.162086	-0.722446	-0.194082
N	-4.715459	-0.359416	-0.779198
N	-1.439613	-1.176752	-0.102137
N	-0.587911	-2.204041	-0.040334
C	-3.548437	-0.194192	-0.168680
C	-2.696771	-1.397964	-0.078184
C	-3.128678	1.059290	0.293038
C	2.455136	-0.216638	-0.210446
C	-3.927667	2.161275	0.021658
C	3.606412	-1.005447	-0.210240
C	2.572461	1.176747	-0.231983
C	-3.319489	-2.754239	-0.010306
C	-5.132283	1.980604	-0.633625
C	3.827402	1.741462	-0.250157
C	4.831585	-0.368870	-0.227001
C	0.771974	-2.019469	-0.076859
C	4.993680	1.000681	-0.246771
C	-5.489497	0.692670	-0.995207
C	-1.887214	1.290609	1.079950
H	-3.625501	3.148295	0.348222
H	3.569187	-2.082114	-0.198733
H	1.694090	1.810141	-0.226661
H	0.420398	-0.036535	-0.248005
H	-2.986592	-3.290383	0.882227
H	-4.402462	-2.693970	0.023775
H	-3.047684	-3.361236	-0.877615
H	-5.786557	2.814583	-0.844093
H	5.970767	1.464691	-0.258406
H	-6.437641	0.501944	-1.484339
H	-0.904752	-3.164510	0.036090
H	-1.036968	0.759237	2.684288

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C19	1.338307
F2	C20	1.339012
O3	C24	1.206972
O4	C21	1.218392
O5	H36	0.970708
O5	C24	1.320702
N6	C21	1.359484
N6	C13	1.388556
N6	H28	1.011673
N7	C10	1.327393
N7	C23	1.323888
N8	C11	1.276697
N8	N9	1.335866
N9	C21	1.372839
N9	H35	1.014263
C10	C11	1.477360
C10	C12	1.400214
C11	C17	1.493943
C12	C24	1.487942
C12	C14	1.387949
C13	C16	1.398482
C13	C15	1.395585
C14	C18	1.383162
C14	H25	1.082662
C15	C20	1.380782
C15	H26	1.077372
C16	H27	1.082937
C16	C19	1.376267
C17	H29	1.093108
C17	H30	1.085184
C17	H31	1.092954
C18	H32	1.080691
C18	C23	1.384600
C19	C22	1.381656
C20	C22	1.379252
C22	H33	1.081730
C23	H34	1.083791

Solvation input


CPCM Dielectric	-0.03827081Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1223.36120305	Eh
Nuclear Repulsion	1989.42831920	Eh
Electronic Energy	-3212.78952225	Eh
One Electron Energy	-5625.58541993	Eh
Two Electron Energy	2412.79589767	Eh
Potential Energy	-2441.96558106	Eh
Kinetic Energy	1218.60437800	Eh
Virial Ratio	2.00390350
Dispersion correction	-0.016863660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.64526	21.35382	-3.29143
y	-5.79797	6.31359	0.51562
z	0.37436	0.26250	0.63686
μ [Debye]			8.62152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1223.36120305	Eh
Final Single Point Energy	-1223.37806671
CPCM Dielectric	-0.03827081	Eh
Nuclear Repulsion	1989.4283192	Eh
Dispersion correction	-0.016863660	Eh

Report data

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