epyrifenacil_CONF2_water

Title:	epyrifenacil_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364225
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_CONF2_water
Cl	5.030924	-2.353066	0.469864
F	0.306978	-4.021183	-0.003183
F	-5.146479	-0.346501	-2.160039
F	-5.539343	-1.495019	-0.393469
F	-5.027916	0.598141	-0.241587
O	3.818257	0.140958	-0.253035
O	-0.807707	-1.257301	1.609698
O	-0.551767	-1.762640	-2.879092
O	2.006624	1.283591	1.505083
O	-1.075369	2.930969	2.152796
O	-0.484151	1.694693	0.383135
N	-0.696692	-1.536342	-0.630947
N	-2.729977	-1.017324	0.426387
N	2.192069	3.315663	0.451309
C	0.697660	-1.762380	-0.478380
C	-3.305510	-0.907775	-0.814728
C	-1.378904	-1.261100	0.540865
C	-1.237091	-1.508648	-1.908122
C	-2.628353	-1.139975	-1.949918
C	1.577072	-0.701897	-0.593713
C	1.167863	-3.009060	-0.119258
C	-3.415867	-0.744801	1.694293
C	2.910437	-0.867647	-0.267328
C	-4.769035	-0.530972	-0.901551
C	2.504562	-3.214849	0.148046
C	3.368289	-2.135050	0.087465
C	3.413156	1.446088	-0.370137
C	2.525827	2.051200	0.534682
C	3.953043	2.221369	-1.370788
C	3.608565	3.566953	-1.446760
C	0.979754	1.840032	2.295285
C	2.721266	4.062978	-0.517045
C	-0.259881	2.144469	1.480088
C	-2.325663	3.315584	1.542208
C	-2.144097	4.433142	0.543174
H	-3.091100	-1.059463	-2.920378
H	1.191742	0.256801	-0.910262
H	-3.010289	-1.397642	2.457244
H	-3.271689	0.289157	1.999507
H	-4.471809	-0.965594	1.630056
H	2.860880	-4.197324	0.426459
H	4.640903	1.779122	-2.079862
H	4.015203	4.203695	-2.218857
H	0.727535	1.077595	3.034852
H	1.311049	2.729087	2.833542
H	2.416519	5.101413	-0.540000
H	-2.942095	3.641761	2.377154
H	-2.806190	2.446978	1.090350
H	-1.656777	5.296252	0.996272
H	-1.567075	4.123527	-0.326935
H	-3.125576	4.752644	0.192293

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	1.719917
F2	C21	1.333788
F3	C24	1.326758
F4	C24	1.334507
F5	C24	1.333217
O6	C23	1.357065
O6	C27	1.371563
O7	C17	1.211893
O8	C18	1.215304
O9	C28	1.341817
O9	C31	1.410145
O10	C34	1.443600
O10	C33	1.317626
O11	C33	1.206607
N12	C18	1.387074
N12	C17	1.383588
N12	C15	1.420770
N13	C22	1.467072
N13	C17	1.377654
N13	C16	1.372445
N14	C28	1.310424
N14	C32	1.332756
C15	C20	1.382495
C15	C21	1.379953
C16	C19	1.342056
C16	C24	1.513745
C18	C19	1.439888
C19	H36	1.078151
C20	C23	1.382701
C20	H37	1.080641
C21	C25	1.378610
C22	H39	1.087664
C22	H40	1.080689
C22	H38	1.082954
C23	C26	1.393491
C25	H41	1.081542
C25	C26	1.384074
C27	C28	1.404354
C27	C29	1.376169
C29	H42	1.082368
C29	C30	1.391055
C30	C32	1.377574
C30	H43	1.080245
C31	H45	1.090823
C31	C33	1.514570
C31	H44	1.091734
C32	H46	1.082472
C34	H48	1.090669
C34	H47	1.087895
C34	C35	1.509957
C35	H49	1.089834
C35	H51	1.090183
C35	H50	1.088993

Solvation input


CPCM Dielectric	-0.04999593Eh
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	-2285.31156211	Eh
Nuclear Repulsion	4284.01907362	Eh
Electronic Energy	-6569.33063573	Eh
One Electron Energy	-11668.33975749	Eh
Two Electron Energy	5099.00912176	Eh
Potential Energy	-4563.07133360	Eh
Kinetic Energy	2277.75977149	Eh
Virial Ratio	2.00331545
Dispersion correction	-0.033132058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70975	-1.30145	-2.01120
y	34.58919	-32.29966	2.28953
z	9.68350	-8.63744	1.04606
μ [Debye]			8.18959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31156211	Eh
Final Single Point Energy	-2285.34469416
CPCM Dielectric	-0.04999593	Eh
Nuclear Repulsion	4284.01907362	Eh
Dispersion correction	-0.033132058	Eh

Report data

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