epyrifenacil_CONF171_octanol

Title:	epyrifenacil_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364266
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_CONF171_octanol
Cl	4.588542	-1.508949	0.509005
F	0.141437	-3.840931	0.850206
F	-5.924429	-1.180980	-1.532833
F	-5.695719	-3.301598	-1.709482
F	-5.970457	-2.430061	0.226650
O	3.035568	0.413337	-0.938985
O	-1.537703	-0.378635	1.128752
O	-0.873860	-3.479649	-2.102096
O	1.622445	1.739434	0.985380
O	2.747791	3.731440	2.299170
O	0.772321	4.576322	2.939799
N	-1.209027	-1.897592	-0.513495
N	-3.374996	-1.190617	0.066273
N	1.276113	3.530241	-0.404763
C	0.191882	-1.801817	-0.296921
C	-3.878399	-2.115371	-0.815312
C	-2.014124	-1.107525	0.289269
C	-1.657267	-2.820366	-1.454097
C	-3.091353	-2.906258	-1.559791
C	0.908283	-0.719058	-0.773948
C	0.843611	-2.798132	0.404252
C	-4.203681	-0.305840	0.890817
C	2.264995	-0.618452	-0.515210
C	-5.381819	-2.254729	-0.955809
C	2.198419	-2.735268	0.647461
C	2.902259	-1.633520	0.193908
C	2.464547	1.627328	-1.195481
C	1.772203	2.336072	-0.201643
C	2.628588	2.219868	-2.425332
C	2.113190	3.497446	-2.633187
C	0.832165	2.410331	1.942333
C	1.444310	4.107644	-1.594477
C	1.436403	3.708749	2.431528
C	3.459688	4.926351	2.665058
C	3.421933	5.957076	1.561295
H	-3.491395	-3.630716	-2.250823
H	0.392781	0.044497	-1.343767
H	-3.644142	0.597600	1.104685
H	-5.097322	-0.000502	0.360385
H	-4.471424	-0.781806	1.832349
H	2.692092	-3.524774	1.198225
H	3.160997	1.695878	-3.209057
H	2.228815	3.995442	-3.585261
H	-0.175083	2.609943	1.572437
H	0.750197	1.726776	2.790057
H	1.027341	5.100766	-1.708214
H	4.480221	4.591700	2.843790
H	3.070868	5.327400	3.602045
H	2.414541	6.330723	1.378549
H	4.042173	6.806805	1.849283
H	3.820464	5.555918	0.629082

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	1.719987
F2	C21	1.333924
F3	C24	1.334286
F4	C24	1.327588
F5	C24	1.332458
O6	C27	1.365880
O6	C23	1.355713
O7	C17	1.209541
O8	C18	1.211727
O9	C28	1.336947
O9	C31	1.410817
O10	C33	1.318246
O10	C34	1.438222
O11	C33	1.205001
N12	C15	1.420783
N12	C18	1.391820
N12	C17	1.384492
N13	C17	1.381522
N13	C22	1.466091
N13	C16	1.373236
N14	C32	1.333081
N14	C28	1.308970
C15	C20	1.383167
C15	C21	1.381679
C16	C19	1.341340
C16	C24	1.516388
C18	C19	1.440539
C19	H36	1.078146
C20	C23	1.384823
C20	H37	1.083260
C21	C25	1.377900
C22	H38	1.083987
C22	H39	1.083136
C22	H40	1.088445
C23	C26	1.392594
C25	H41	1.081838
C25	C26	1.383817
C27	C28	1.403343
C27	C29	1.374971
C29	H42	1.082705
C29	C30	1.393214
C30	C32	1.377919
C30	H43	1.080654
C31	H45	1.092063
C31	H44	1.091429
C31	C33	1.513375
C32	H46	1.083093
C34	H48	1.090856
C34	H47	1.088772
C34	C35	1.510666
C35	H50	1.090722
C35	H49	1.089884
C35	H51	1.090310

Solvation input


CPCM Dielectric	-0.04546295Eh
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	-2285.32060370	Eh
Nuclear Repulsion	4089.95320853	Eh
Electronic Energy	-6375.27381223	Eh
One Electron Energy	-11278.89568288	Eh
Two Electron Energy	4903.62187065	Eh
Potential Energy	-4563.09403746	Eh
Kinetic Energy	2277.77343376	Eh
Virial Ratio	2.00331340
Dispersion correction	-0.029300817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.73272	-21.68091	-0.94820
y	46.30943	-45.25121	1.05822
z	8.00348	-8.84483	-0.84135
μ [Debye]			4.19725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.3206037	Eh
Final Single Point Energy	-2285.34990451
CPCM Dielectric	-0.04546295	Eh
Nuclear Repulsion	4089.95320853	Eh
Dispersion correction	-0.029300817	Eh

Report data

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