epyrifenacil_CONF5_octanol

Title:	epyrifenacil_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364247
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_CONF5_octanol
Cl	4.926105	-2.261048	-0.637414
F	0.108116	-3.664793	-1.051560
F	-5.541268	-0.515567	-0.674287
F	-5.592263	-1.839463	1.007940
F	-5.286972	0.278448	1.298921
O	3.754495	0.026674	0.614662
O	-0.820693	-2.191778	2.273729
O	-0.875265	-0.626041	-1.973050
O	2.290491	1.589365	-1.127768
O	-0.529854	3.600459	-1.907723
O	-0.273038	2.108279	-0.256840
N	-0.851100	-1.398102	0.158671
N	-2.791870	-1.387600	1.481485
N	2.485826	3.407883	0.256784
C	0.544330	-1.639418	0.042220
C	-3.496294	-0.954621	0.386426
C	-1.450595	-1.698854	1.367241
C	-1.492762	-0.877268	-0.960112
C	-2.912579	-0.700823	-0.794293
C	1.450972	-0.699222	0.494873
C	0.996248	-2.776094	-0.600104
C	-3.383804	-1.633539	2.799760
C	2.804287	-0.871883	0.261478
C	-4.993069	-0.757810	0.510058
C	2.342320	-2.994837	-0.799482
C	3.241644	-2.032768	-0.372207
C	3.430593	1.322083	0.903284
C	2.726177	2.144817	0.009174
C	3.883746	1.878174	2.077935
C	3.636918	3.224182	2.331338
C	1.435902	2.357290	-1.941151
C	2.931510	3.944229	1.391397
C	0.123579	2.663386	-1.248994
C	-1.823060	4.013480	-1.427448
C	-2.921461	3.066061	-1.845815
H	-3.470858	-0.363351	-1.652605
H	1.080414	0.178300	1.007600
H	-4.210406	-0.960486	2.989217
H	-3.714897	-2.665768	2.897386
H	-2.638328	-1.432103	3.561024
H	2.682894	-3.891783	-1.299613
H	4.432834	1.267022	2.783219
H	3.982597	3.691300	3.242408
H	1.911366	3.278898	-2.282662
H	1.229911	1.741807	-2.819691
H	2.712487	4.994016	1.543628
H	-1.972892	4.995943	-1.872023
H	-1.793831	4.138511	-0.343958
H	-3.882197	3.487026	-1.546146
H	-2.941848	2.930626	-2.927540
H	-2.827736	2.089110	-1.373484

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	1.720423
F2	C21	1.335057
F3	C24	1.327357
F4	C24	1.333002
F5	C24	1.335108
O6	C27	1.366126
O6	C23	1.354636
O7	C17	1.208913
O8	C18	1.212626
O9	C28	1.338277
O9	C31	1.407701
O10	C34	1.440011
O10	C33	1.318713
O11	C33	1.204084
N12	C18	1.390925
N12	C17	1.382204
N12	C15	1.420922
N13	C22	1.465852
N13	C16	1.372166
N13	C17	1.381647
N14	C32	1.331784
N14	C28	1.309357
C15	C20	1.382340
C15	C21	1.381609
C16	C19	1.341355
C16	C24	1.514713
C18	C19	1.440316
C19	H36	1.078083
C20	C23	1.384105
C20	H37	1.081780
C21	C25	1.378227
C22	H40	1.084359
C22	H38	1.082666
C22	H39	1.088416
C23	C26	1.393015
C25	H41	1.081958
C25	C26	1.384530
C27	C29	1.376368
C27	C28	1.404466
C29	C30	1.391716
C29	H42	1.082788
C30	H43	1.080621
C30	C32	1.378244
C31	H44	1.091814
C31	C33	1.514915
C31	H45	1.092284
C32	H46	1.083143
C34	H48	1.091072
C34	H47	1.088729
C34	C35	1.509675
C35	H49	1.090883
C35	H50	1.090361
C35	H51	1.089181

Solvation input


CPCM Dielectric	-0.04041807Eh
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	-2285.32072406	Eh
Nuclear Repulsion	4240.92483156	Eh
Electronic Energy	-6526.24555563	Eh
One Electron Energy	-11582.38571191	Eh
Two Electron Energy	5056.14015628	Eh
Potential Energy	-4563.09337014	Eh
Kinetic Energy	2277.77264608	Eh
Virial Ratio	2.00331380
Dispersion correction	-0.031958234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08446	-1.80343	-1.71897
y	30.47046	-28.77986	1.69060
z	1.88777	-0.90917	0.97861
μ [Debye]			6.61388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.32072406	Eh
Final Single Point Energy	-2285.3526823
CPCM Dielectric	-0.04041807	Eh
Nuclear Repulsion	4240.92483156	Eh
Dispersion correction	-0.031958234	Eh

Report data

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