epyrifenacil_CONF1_octanol

Title:	epyrifenacil_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364280
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_CONF1_octanol
Cl	4.993747	-2.172340	-0.604727
F	0.232271	-3.733994	-1.119103
F	-5.336337	0.220553	-0.328369
F	-5.633632	-1.303473	1.140920
F	-4.798737	0.603988	1.708721
O	3.720298	0.048013	0.687329
O	-0.776966	-2.421595	2.194865
O	-0.880278	-0.744106	-1.998424
O	2.310674	1.551424	-1.132001
O	-0.686599	3.090339	-2.277837
O	-0.315700	1.914800	-0.407427
N	-0.819007	-1.504345	0.135576
N	-2.726186	-1.467054	1.505831
N	2.340927	3.377415	0.260764
C	0.581443	-1.715196	0.016565
C	-3.399954	-0.832068	0.490918
C	-1.406588	-1.843392	1.339550
C	-1.467949	-0.936748	-0.955773
C	-2.842993	-0.585171	-0.704097
C	1.450890	-0.756452	0.503557
C	1.080931	-2.822309	-0.640196
C	-3.363972	-1.888278	2.756258
C	2.812434	-0.877391	0.291764
C	-4.807413	-0.332114	0.756466
C	2.437803	-2.989127	-0.822452
C	3.298881	-2.007503	-0.360902
C	3.332529	1.330092	0.961697
C	2.646771	2.126025	0.028490
C	3.690775	1.898612	2.162467
C	3.375334	3.233491	2.400644
C	1.462033	2.255977	-2.004502
C	2.698789	3.927046	1.420153
C	0.062180	2.394839	-1.444473
C	-2.078849	3.282979	-1.965529
C	-2.290467	4.411793	-0.985421
H	-3.376734	-0.087221	-1.497532
H	1.043893	0.097374	1.028806
H	-3.950310	-2.792377	2.606589
H	-2.591404	-2.096346	3.485864
H	-3.984515	-1.101579	3.168893
H	2.817314	-3.862663	-1.335992
H	4.219492	1.307876	2.899945
H	3.645450	3.712125	3.331145
H	1.859909	3.238519	-2.269269
H	1.416255	1.659517	-2.917984
H	2.429288	4.966819	1.561094
H	-2.512711	2.349424	-1.603211
H	-2.540792	3.513305	-2.924123
H	-1.858681	5.343244	-1.352052
H	-3.362188	4.570538	-0.857898
H	-1.869178	4.194236	-0.004589

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	1.720230
F2	C21	1.334446
F3	C24	1.327429
F4	C24	1.331909
F5	C24	1.335347
O6	C27	1.367249
O6	C23	1.355382
O7	C17	1.209259
O8	C18	1.212266
O9	C28	1.337859
O9	C31	1.406359
O10	C34	1.439794
O10	C33	1.318668
O11	C33	1.203618
N12	C17	1.381940
N12	C18	1.390804
N12	C15	1.421226
N13	C22	1.465527
N13	C17	1.382251
N13	C16	1.373761
N14	C32	1.332044
N14	C28	1.308995
C15	C20	1.382856
C15	C21	1.380769
C16	C19	1.341352
C16	C24	1.517040
C18	C19	1.441421
C19	H36	1.078134
C20	C23	1.383215
C20	H37	1.081920
C21	C25	1.379183
C22	H39	1.082810
C22	H40	1.083622
C22	H38	1.087928
C23	C26	1.392751
C25	H41	1.082043
C25	C26	1.384944
C27	C29	1.376010
C27	C28	1.405222
C29	C30	1.392169
C29	H42	1.082767
C30	H43	1.080687
C30	C32	1.378439
C31	H44	1.092610
C31	C33	1.514102
C31	H45	1.091929
C32	H46	1.083339
C34	C35	1.509839
C34	H47	1.091346
C34	H48	1.088735
C35	H50	1.090893
C35	H51	1.089425
C35	H49	1.090164

Solvation input


CPCM Dielectric	-0.04019313Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.32020518	Eh
Nuclear Repulsion	4257.46326276	Eh
Electronic Energy	-6542.78346794	Eh
One Electron Energy	-11615.35766182	Eh
Two Electron Energy	5072.57419388	Eh
Potential Energy	-4563.08674974	Eh
Kinetic Energy	2277.76654456	Eh
Virial Ratio	2.00331626
Dispersion correction	-0.032034069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30043	-1.51736	-1.81779
y	30.02278	-28.45172	1.57105
z	2.06456	-1.15363	0.91092
μ [Debye]			6.53116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.32020518	Eh
Final Single Point Energy	-2285.35223925
CPCM Dielectric	-0.04019313	Eh
Nuclear Repulsion	4257.46326276	Eh
Dispersion correction	-0.032034069	Eh

Report data

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