epyrifenacil_CONF28_water

Title:	epyrifenacil_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364219
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_CONF28_water
Cl	4.921707	-2.204757	-0.338057
F	0.132222	-3.688079	-0.790576
F	-5.432199	0.085678	1.206325
F	-5.525137	-0.411323	-0.870985
F	-5.652161	-1.970173	0.593342
O	3.685455	0.171570	0.681684
O	-0.885722	-1.829287	2.380339
O	-0.848109	-0.847018	-2.031636
O	2.375704	1.442703	-1.381200
O	-0.142705	2.012722	-0.772397
O	-0.438152	3.273537	-2.600154
N	-0.888039	-1.355230	0.177109
N	-2.887976	-1.338367	1.406552
N	2.445535	3.450327	-0.266525
C	0.514976	-1.575017	0.136368
C	-3.548462	-0.982454	0.255088
C	-1.520441	-1.526076	1.393837
C	-1.499215	-0.986576	-1.014739
C	-2.921866	-0.802352	-0.916551
C	1.396411	-0.591247	0.542111
C	1.000022	-2.758761	-0.385511
C	-3.562195	-1.480183	2.702221
C	2.758224	-0.770883	0.371776
C	-5.053563	-0.815068	0.301966
C	2.353165	-2.981787	-0.517643
C	3.228336	-1.975958	-0.143849
C	3.329647	1.493066	0.758643
C	2.709627	2.168234	-0.304443
C	3.659251	2.212911	1.883687
C	3.377467	3.575345	1.921449
C	1.594551	2.062408	-2.378896
C	2.768537	4.145001	0.824602
C	0.230446	2.532138	-1.921115
C	-1.390341	2.429214	-0.181753
C	-1.252306	3.748696	0.540326
H	-3.447294	-0.527892	-1.816735
H	1.005625	0.322802	0.969468
H	-3.880763	-0.515333	3.085264
H	-4.404772	-2.158969	2.630979
H	-2.866372	-1.908915	3.410448
H	2.717993	-3.914485	-0.926541
H	4.137567	1.716418	2.718206
H	3.623220	4.170361	2.788849
H	2.111229	2.904819	-2.840636
H	1.446105	1.303131	-3.148664
H	2.529537	5.200842	0.807429
H	-1.634661	1.633941	0.520028
H	-2.172431	2.461030	-0.940643
H	-2.196218	3.976466	1.035342
H	-0.477072	3.703332	1.305750
H	-1.026036	4.570795	-0.137193

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	1.719759
F2	C21	1.334461
F3	C24	1.331380
F4	C24	1.327104
F5	C24	1.333224
O6	C23	1.357946
O6	C27	1.370720
O7	C17	1.211607
O8	C18	1.215523
O9	C31	1.410543
O9	C28	1.340636
O10	C33	1.314758
O10	C34	1.441847
O11	C33	1.207390
N12	C17	1.381864
N12	C18	1.389224
N12	C15	1.420710
N13	C17	1.380416
N13	C22	1.467461
N13	C16	1.374331
N14	C28	1.309559
N14	C32	1.333214
C15	C20	1.381795
C15	C21	1.381621
C16	C19	1.340820
C16	C24	1.515105
C18	C19	1.437886
C19	H36	1.077838
C20	C23	1.384131
C20	H37	1.082050
C21	C25	1.377750
C22	H39	1.084326
C22	H40	1.081465
C22	H38	1.085884
C23	C26	1.392509
C25	C26	1.384680
C25	H41	1.081768
C27	C28	1.403720
C27	C29	1.375696
C29	H42	1.082457
C29	C30	1.391781
C30	H43	1.080195
C30	C32	1.377816
C31	C33	1.513602
C31	H44	1.090787
C31	H45	1.091366
C32	H46	1.082689
C34	H47	1.088415
C34	H48	1.090225
C34	C35	1.510458
C35	H49	1.089904
C35	H50	1.090376
C35	H51	1.089072

Solvation input


CPCM Dielectric	-0.05607976Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.31003362	Eh
Nuclear Repulsion	4294.50361043	Eh
Electronic Energy	-6579.81364405	Eh
One Electron Energy	-11687.40458862	Eh
Two Electron Energy	5107.59094457	Eh
Potential Energy	-4563.08223061	Eh
Kinetic Energy	2277.77219699	Eh
Virial Ratio	2.00330930
Dispersion correction	-0.034601841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.52594	-6.14901	-1.62307
y	30.18791	-29.65455	0.53336
z	9.04729	-6.29022	2.75707
μ [Debye]			8.24430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31003362	Eh
Final Single Point Energy	-2285.34463546
CPCM Dielectric	-0.05607976	Eh
Nuclear Repulsion	4294.50361043	Eh
Dispersion correction	-0.034601841	Eh

Report data

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