epyrifenacil_CONF14_water

Title:	epyrifenacil_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364232
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_CONF14_water
Cl	4.946436	-2.134452	-0.709769
F	0.138084	-3.568536	-1.114561
F	-5.629945	-1.746728	0.696851
F	-5.200979	0.107372	1.722443
F	-5.411241	0.074834	-0.407200
O	3.777930	0.062340	0.704405
O	-0.758202	-2.156981	2.307014
O	-0.867821	-0.574008	-1.928496
O	2.470178	1.737515	-1.008755
O	-0.577046	3.084194	-2.242868
O	-0.149905	2.067175	-0.287753
N	-0.826079	-1.365089	0.195046
N	-2.774496	-1.472370	1.502061
N	2.531143	3.463408	0.517368
C	0.570949	-1.591734	0.063964
C	-3.456404	-0.877595	0.469529
C	-1.415652	-1.694556	1.400770
C	-1.473455	-0.807096	-0.900142
C	-2.870596	-0.545014	-0.690583
C	1.476277	-0.669036	0.556632
C	1.024269	-2.693321	-0.634847
C	-3.386493	-1.818991	2.790333
C	2.828161	-0.821119	0.303559
C	-4.938827	-0.607006	0.628756
C	2.369337	-2.887434	-0.865869
C	3.265573	-1.940234	-0.401834
C	3.428150	1.333138	1.082150
C	2.792217	2.220482	0.199723
C	3.781417	1.789977	2.330028
C	3.506111	3.112532	2.665070
C	1.634963	2.499459	-1.848678
C	2.881309	3.904158	1.726303
C	0.206730	2.515827	-1.347819
C	-2.004273	3.141052	-2.032269
C	-2.701585	2.497482	-3.204353
H	-3.415105	-0.086206	-1.500390
H	1.107671	0.176542	1.121705
H	-2.804231	-2.605938	3.252773
H	-3.406164	-0.961004	3.458067
H	-4.386593	-2.211043	2.655349
H	2.710221	-3.752449	-1.418964
H	4.273443	1.124766	3.027974
H	3.770440	3.508002	3.634961
H	1.991851	3.524014	-1.977716
H	1.668896	2.012832	-2.823948
H	2.649461	4.939324	1.942627
H	-2.263779	4.196129	-1.946606
H	-2.273694	2.650428	-1.098477
H	-2.462270	2.996508	-4.143250
H	-2.441291	1.442881	-3.293353
H	-3.779545	2.565235	-3.057030

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	1.719839
F2	C21	1.334710
F3	C24	1.334634
F4	C24	1.332370
F5	C24	1.327134
O6	C27	1.371118
O6	C23	1.357659
O7	C17	1.211345
O8	C18	1.215991
O9	C28	1.340666
O9	C31	1.408408
O10	C34	1.443801
O10	C33	1.318506
O11	C33	1.205080
N12	C18	1.389204
N12	C17	1.381997
N12	C15	1.421351
N13	C22	1.467764
N13	C16	1.372909
N13	C17	1.380610
N14	C32	1.333567
N14	C28	1.309169
C15	C20	1.383370
C15	C21	1.381061
C16	C24	1.515305
C16	C19	1.341507
C18	C19	1.436873
C19	H36	1.078324
C20	C23	1.383751
C20	H37	1.081749
C21	C25	1.378499
C22	H38	1.082666
C22	H39	1.087381
C22	H40	1.082647
C23	C26	1.393315
C25	H41	1.081835
C25	C26	1.384108
C27	C29	1.375027
C27	C28	1.403733
C29	C30	1.391833
C29	H42	1.082462
C30	H43	1.080257
C30	C32	1.377800
C31	H44	1.092581
C31	C33	1.513597
C31	H45	1.090463
C32	H46	1.082644
C34	H47	1.089894
C34	C35	1.508048
C34	H48	1.088700
C35	H50	1.089889
C35	H51	1.090088
C35	H49	1.089874

Solvation input


CPCM Dielectric	-0.04961442Eh
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	-2285.31157763	Eh
Nuclear Repulsion	4246.32122291	Eh
Electronic Energy	-6531.63280055	Eh
One Electron Energy	-11593.37515313	Eh
Two Electron Energy	5061.74235258	Eh
Potential Energy	-4563.05514135	Eh
Kinetic Energy	2277.74356371	Eh
Virial Ratio	2.00332259
Dispersion correction	-0.032196194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12668	-1.93117	-2.05784
y	26.08602	-24.81010	1.27592
z	-2.10909	2.98325	0.87416
μ [Debye]			6.54327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31157763	Eh
Final Single Point Energy	-2285.34377383
CPCM Dielectric	-0.04961442	Eh
Nuclear Repulsion	4246.32122291	Eh
Dispersion correction	-0.032196194	Eh

Report data

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