epyrifenacil_CONF57_water

Title:	epyrifenacil_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364213
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_CONF57_water
Cl	4.538982	-1.676497	-1.172597
F	-0.382261	-2.669991	-1.466723
F	-5.558215	0.729819	1.248800
F	-5.896784	-1.303817	0.660494
F	-5.415149	-0.826057	2.709860
O	3.657043	0.124110	0.895279
O	-1.079863	-2.993991	1.462659
O	-1.009912	1.170874	-0.312997
O	2.496161	1.927265	-0.786206
O	-0.050778	2.346320	-3.151834
O	1.378833	0.657056	-2.798666
N	-1.060829	-0.937551	0.533039
N	-3.046107	-1.848622	1.405865
N	2.700428	3.622580	0.755807
C	0.297978	-1.136702	0.169227
C	-3.676460	-0.663177	1.118394
C	-1.697112	-1.996785	1.159923
C	-1.649657	0.280056	0.210662
C	-3.042532	0.374368	0.552768
C	1.312514	-0.432453	0.791603
C	0.606881	-2.015105	-0.854457
C	-3.723703	-2.986856	2.037852
C	2.620947	-0.580851	0.362732
C	-5.151142	-0.519324	1.441237
C	1.907731	-2.224999	-1.253644
C	2.912321	-1.489659	-0.648204
C	3.446159	1.422280	1.282767
C	2.868741	2.368389	0.418310
C	3.864947	1.839046	2.523596
C	3.702390	3.177440	2.873563
C	1.601292	2.703130	-1.553029
C	3.109455	4.022236	1.961998
C	0.974474	1.766271	-2.557605
C	-0.765856	1.614885	-4.168650
C	-1.764123	0.638837	-3.589642
H	-3.541776	1.302779	0.327179
H	1.073569	0.251411	1.596819
H	-3.107255	-3.867571	1.918293
H	-3.872883	-2.816335	3.100140
H	-4.669137	-3.192338	1.549401
H	2.129040	-2.923234	-2.049517
H	4.315338	1.131368	3.207696
H	4.023196	3.542721	3.838287
H	0.829804	3.169481	-0.938221
H	2.122863	3.503270	-2.088343
H	2.956488	5.068202	2.195135
H	-0.059504	1.116241	-4.833003
H	-1.275868	2.385646	-4.742773
H	-1.288886	-0.178279	-3.047653
H	-2.472601	1.135736	-2.927323
H	-2.332689	0.201990	-4.411131

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	1.719280
F2	C21	1.334971
F3	C24	1.327817
F4	C24	1.334530
F5	C24	1.331611
O6	C27	1.371081
O6	C23	1.361643
O7	C17	1.211225
O8	C18	1.215339
O9	C28	1.335764
O9	C31	1.410948
O10	C33	1.319358
O10	C34	1.442307
O11	C33	1.204979
N12	C17	1.385574
N12	C18	1.390400
N12	C15	1.420696
N13	C17	1.379213
N13	C16	1.373049
N13	C22	1.467692
N14	C32	1.334888
N14	C28	1.309667
C15	C20	1.382968
C15	C21	1.383814
C16	C24	1.516446
C16	C19	1.341006
C18	C19	1.437370
C19	H36	1.077999
C20	C23	1.384900
C20	H37	1.083115
C21	C25	1.376814
C22	H39	1.086180
C22	H38	1.081648
C22	H40	1.083814
C23	C26	1.390260
C25	H41	1.081630
C25	C26	1.384371
C27	C29	1.374312
C27	C28	1.405639
C29	C30	1.392911
C29	H42	1.082429
C30	H43	1.080296
C30	C32	1.377027
C31	H45	1.094907
C31	H44	1.091176
C31	C33	1.509894
C32	H46	1.082496
C34	H48	1.088027
C34	H47	1.090387
C34	C35	1.511442
C35	H50	1.089732
C35	H51	1.090388
C35	H49	1.089624

Solvation input


CPCM Dielectric	-0.05509016Eh
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	-2285.31057551	Eh
Nuclear Repulsion	4249.07126740	Eh
Electronic Energy	-6534.38184291	Eh
One Electron Energy	-11599.35977724	Eh
Two Electron Energy	5064.97793433	Eh
Potential Energy	-4563.05588580	Eh
Kinetic Energy	2277.74531029	Eh
Virial Ratio	2.00332138
Dispersion correction	-0.032981269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.35407	-7.96852	-2.61445
y	15.09145	-14.37096	0.72050
z	-8.27461	9.71762	1.44301
μ [Debye]			7.80821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31057551	Eh
Final Single Point Energy	-2285.34355678
CPCM Dielectric	-0.05509016	Eh
Nuclear Repulsion	4249.0712674	Eh
Dispersion correction	-0.032981269	Eh

Report data

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