epyrifenacil_CONF19_water

Title:	epyrifenacil_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364226
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_CONF19_water
Cl	4.970452	-2.358778	0.615612
F	0.210376	-3.923385	0.153722
F	-5.551496	-1.361080	-0.325559
F	-5.060988	0.667719	-0.887525
F	-5.208242	-0.858208	-2.380162
O	3.850477	0.108790	-0.304239
O	-0.916901	-1.065978	1.560576
O	-0.503904	-1.966486	-2.850673
O	2.091991	1.372090	1.418015
O	-1.107085	2.811878	2.060027
O	-0.300990	1.925083	0.173092
N	-0.712970	-1.464210	-0.654239
N	-2.766096	-0.792293	0.270360
N	2.412545	3.383165	0.349219
C	0.670887	-1.705635	-0.438751
C	-3.329025	-0.926215	-0.974538
C	-1.437724	-1.102554	0.466771
C	-1.222418	-1.615645	-1.935467
C	-2.626494	-1.318383	-2.049137
C	1.581257	-0.678476	-0.604090
C	1.100855	-2.941526	0.001862
C	-3.497916	-0.391469	1.478710
C	2.906317	-0.863706	-0.251431
C	-4.802874	-0.617111	-1.140215
C	2.425708	-3.167392	0.306452
C	3.320853	-2.117693	0.192242
C	3.508041	1.428340	-0.451024
C	2.657873	2.099680	0.442731
C	4.091917	2.153400	-1.465156
C	3.832152	3.516629	-1.559545
C	1.056311	1.958002	2.172456
C	2.987248	4.081770	-0.629218
C	-0.177662	2.222407	1.335394
C	-2.347432	3.175324	1.417464
C	-3.317063	3.601984	2.487208
H	-3.076229	-1.419549	-3.023569
H	1.231851	0.269853	-0.987081
H	-4.314517	0.278641	1.247578
H	-3.875815	-1.263626	2.008437
H	-2.826149	0.150815	2.134013
H	2.750012	-4.139916	0.651092
H	4.750313	1.659093	-2.167955
H	4.274333	4.115604	-2.342329
H	0.808933	1.234981	2.951356
H	1.373357	2.879323	2.665272
H	2.756963	5.139139	-0.660542
H	-2.741470	2.327646	0.857369
H	-2.151000	3.985995	0.713672
H	-2.946470	4.453563	3.057388
H	-4.251700	3.901131	2.013750
H	-3.539475	2.787468	3.176752

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	1.720041
F2	C21	1.334189
F3	C24	1.333263
F4	C24	1.334640
F5	C24	1.326620
O6	C23	1.356457
O6	C27	1.371138
O7	C17	1.212025
O8	C18	1.215300
O9	C28	1.341935
O9	C31	1.408938
O10	C34	1.443413
O10	C33	1.317724
O11	C33	1.206050
N12	C17	1.383014
N12	C18	1.387089
N12	C15	1.421190
N13	C17	1.378191
N13	C16	1.372806
N13	C22	1.468445
N14	C28	1.310063
N14	C32	1.332543
C15	C20	1.382449
C15	C21	1.380739
C16	C24	1.515000
C16	C19	1.342426
C18	C19	1.439693
C19	H36	1.077967
C20	C23	1.383641
C20	H37	1.080784
C21	C25	1.378052
C22	H38	1.081345
C22	H40	1.083866
C22	H39	1.088153
C23	C26	1.393258
C25	H41	1.081551
C25	C26	1.384267
C27	C28	1.404379
C27	C29	1.376622
C29	H42	1.082475
C29	C30	1.390964
C30	C32	1.377953
C30	H43	1.080299
C31	H45	1.091887
C31	C33	1.514355
C31	H44	1.091165
C32	H46	1.082609
C34	H47	1.089739
C34	H48	1.091374
C34	C35	1.505515
C35	H50	1.089586
C35	H49	1.089785
C35	H51	1.090126

Solvation input


CPCM Dielectric	-0.05108466Eh
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	-2285.31293067	Eh
Nuclear Repulsion	4263.83812300	Eh
Electronic Energy	-6549.15105366	Eh
One Electron Energy	-11627.51894014	Eh
Two Electron Energy	5078.36788647	Eh
Potential Energy	-4563.05140685	Eh
Kinetic Energy	2277.73847618	Eh
Virial Ratio	2.00332543
Dispersion correction	-0.033011505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.04764	0.88838	-2.15926
y	33.27036	-31.04802	2.22233
z	14.18025	-13.15626	1.02399
μ [Debye]			8.29488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31293067	Eh
Final Single Point Energy	-2285.34594217
CPCM Dielectric	-0.05108466	Eh
Nuclear Repulsion	4263.838123	Eh
Dispersion correction	-0.033011505	Eh

Report data

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