epyrifenacil_CONF22_octanol

Title:	epyrifenacil_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364259
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H16ClF4N3O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
epyrifenacil_CONF22_octanol
Cl	5.038514	-2.280254	0.668577
F	0.347993	-4.072898	0.316789
F	-4.963299	-0.613914	-2.602871
F	-5.592331	-1.523176	-0.770948
F	-4.954851	0.542668	-0.800950
O	3.793775	0.108686	-0.291526
O	-0.991244	-1.133502	1.612500
O	-0.391179	-2.236888	-2.733549
O	2.069037	1.424959	1.401565
O	-0.875439	3.293095	2.026861
O	-0.485587	1.813141	0.397342
N	-0.696016	-1.670670	-0.563291
N	-2.806726	-1.038924	0.252271
N	2.202314	3.338331	0.143941
C	0.691529	-1.840721	-0.307847
C	-3.283213	-1.094721	-1.033747
C	-1.469678	-1.267847	0.510203
C	-1.143533	-1.846993	-1.867131
C	-2.526211	-1.491723	-2.067630
C	1.551242	-0.774786	-0.498936
C	1.183589	-3.046409	0.149681
C	-3.607794	-0.662504	1.420520
C	2.891758	-0.895451	-0.178871
C	-4.713086	-0.669821	-1.300868
C	2.522099	-3.203038	0.441863
C	3.368616	-2.119359	0.285576
C	3.386053	1.389918	-0.536619
C	2.542219	2.088955	0.340619
C	3.872620	2.055120	-1.638748
C	3.520176	3.386996	-1.837506
C	1.103765	2.076867	2.193299
C	2.679853	3.980927	-0.920479
C	-0.161684	2.370983	1.414816
C	-2.149031	3.655390	1.460098
C	-2.716331	4.782745	2.283795
H	-2.906924	-1.538181	-3.075227
H	1.148676	0.147698	-0.893563
H	-3.507700	0.400400	1.637459
H	-4.651903	-0.913082	1.281363
H	-3.265061	-1.230544	2.279214
H	2.895285	-4.153948	0.797570
H	4.526871	1.539438	-2.330593
H	3.886662	3.938219	-2.691643
H	0.857810	1.377652	2.995905
H	1.495833	2.988285	2.649762
H	2.373406	5.013621	-1.034720
H	-2.811119	2.786068	1.473712
H	-2.011639	3.962253	0.421386
H	-3.686125	5.066635	1.875047
H	-2.867146	4.491018	3.323791
H	-2.073663	5.663737	2.257774

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	C26	1.720795
F2	C21	1.334101
F3	C24	1.327006
F4	C24	1.334954
F5	C24	1.333603
O6	C27	1.366698
O6	C23	1.354480
O7	C17	1.209135
O8	C18	1.211914
O9	C28	1.338058
O9	C31	1.408395
O10	C34	1.440318
O10	C33	1.316942
O11	C33	1.204722
N12	C17	1.383188
N12	C18	1.389734
N12	C15	1.421074
N13	C22	1.465677
N13	C17	1.380808
N13	C16	1.372587
N14	C28	1.309640
N14	C32	1.331902
C15	C20	1.382693
C15	C21	1.380268
C16	C24	1.515398
C16	C19	1.341483
C18	C19	1.441602
C19	H36	1.078125
C20	C23	1.383468
C20	H37	1.081095
C21	C25	1.378953
C22	H38	1.089425
C22	H39	1.082736
C22	H40	1.085122
C23	C26	1.393218
C25	C26	1.383971
C25	H41	1.081677
C27	C29	1.376201
C27	C28	1.403658
C29	H42	1.082877
C29	C30	1.391982
C30	C32	1.378345
C30	H43	1.080606
C31	H45	1.092135
C31	C33	1.514563
C31	H44	1.092507
C32	H46	1.083244
C34	H48	1.091771
C34	H47	1.092825
C34	C35	1.507062
C35	H51	1.090801
C35	H49	1.090032
C35	H50	1.090615

Solvation input


CPCM Dielectric	-0.04192213Eh
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	-2285.32153728	Eh
Nuclear Repulsion	4229.21687655	Eh
Electronic Energy	-6514.53841383	Eh
One Electron Energy	-11558.66743253	Eh
Two Electron Energy	5044.12901869	Eh
Potential Energy	-4563.08879705	Eh
Kinetic Energy	2277.76725976	Eh
Virial Ratio	2.00331653
Dispersion correction	-0.031135768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.65924	0.77767	-1.88157
y	36.36898	-34.09069	2.27829
z	13.43941	-12.71045	0.72896
μ [Debye]			7.73571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.32153728	Eh
Final Single Point Energy	-2285.35267305
CPCM Dielectric	-0.04192213	Eh
Nuclear Repulsion	4229.21687655	Eh
Dispersion correction	-0.031135768	Eh

Report data

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