epyrifenacil_CONF12_octanol

Title:	epyrifenacil_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364276
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_CONF12_octanol
Cl	4.934282	-2.171581	-0.625243
F	0.111230	-3.557407	-1.019981
F	-5.230150	0.145938	1.722206
F	-5.425405	0.093354	-0.408533
F	-5.645754	-1.719649	0.711094
O	3.782115	0.078273	0.716435
O	-0.776744	-2.078382	2.359221
O	-0.869043	-0.527318	-1.890678
O	2.445701	1.647122	-1.086383
O	-0.669166	2.896078	-2.243060
O	-0.116603	2.105821	-0.219870
N	-0.834120	-1.315436	0.235963
N	-2.790770	-1.415276	1.534895
N	2.586717	3.476490	0.300849
C	0.561432	-1.554903	0.110627
C	-3.471850	-0.843143	0.489913
C	-1.428102	-1.633272	1.443155
C	-1.477010	-0.767196	-0.868338
C	-2.881618	-0.523859	-0.671481
C	1.475409	-0.629891	0.580762
C	1.004968	-2.679439	-0.558437
C	-3.407095	-1.750662	2.821664
C	2.826672	-0.804327	0.337357
C	-4.956705	-0.577975	0.636587
C	2.348469	-2.896456	-0.775554
C	3.255072	-1.948105	-0.332944
C	3.464692	1.377660	0.998245
C	2.817072	2.209058	0.069699
C	3.864128	1.924330	2.196033
C	3.622709	3.273819	2.436361
C	1.565375	2.346335	-1.931348
C	2.981288	4.003970	1.458420
C	0.171927	2.425997	-1.343283
C	-2.070866	2.998785	-1.926199
C	-2.861680	2.616168	-3.151420
H	-3.425480	-0.085524	-1.492809
H	1.114095	0.238646	1.114673
H	-2.814893	-2.520328	3.302315
H	-3.444997	-0.882575	3.477109
H	-4.401119	-2.159805	2.685645
H	2.681164	-3.780887	-1.302615
H	4.365904	1.304442	2.928460
H	3.924143	3.736604	3.365242
H	1.921115	3.354066	-2.163173
H	1.535852	1.782821	-2.864591
H	2.773055	5.057591	1.600144
H	-2.269495	4.029562	-1.626911
H	-2.320571	2.351890	-1.085929
H	-2.667661	1.582533	-3.440263
H	-3.925890	2.710006	-2.933246
H	-2.638149	3.262046	-4.000897

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	1.719048
F2	C21	1.335147
F3	C24	1.333188
F4	C24	1.327644
F5	C24	1.335575
O6	C27	1.366960
O6	C23	1.354826
O7	C17	1.208953
O8	C18	1.213402
O9	C28	1.337989
O9	C31	1.406356
O10	C34	1.440733
O10	C33	1.318337
O11	C33	1.203254
N12	C18	1.390451
N12	C17	1.382442
N12	C15	1.421485
N13	C22	1.465645
N13	C16	1.372295
N13	C17	1.383041
N14	C32	1.331875
N14	C28	1.308770
C15	C20	1.382761
C15	C21	1.381648
C16	C24	1.515461
C16	C19	1.341325
C18	C19	1.439058
C19	H36	1.078194
C20	C23	1.384047
C20	H37	1.081649
C21	C25	1.378126
C22	H38	1.083566
C22	H39	1.088402
C22	H40	1.083505
C23	C26	1.393219
C25	H41	1.081988
C25	C26	1.384631
C27	C29	1.375897
C27	C28	1.404575
C29	C30	1.391819
C29	H42	1.082816
C30	H43	1.080672
C30	C32	1.378735
C31	H44	1.093534
C31	C33	1.514551
C31	H45	1.090579
C32	H46	1.083312
C34	H47	1.091571
C34	C35	1.507630
C34	H48	1.089440
C35	H51	1.090292
C35	H50	1.090389
C35	H49	1.090631

Solvation input


CPCM Dielectric	-0.03989001Eh
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	-2285.32029172	Eh
Nuclear Repulsion	4255.88150786	Eh
Electronic Energy	-6541.20179958	Eh
One Electron Energy	-11611.99866953	Eh
Two Electron Energy	5070.79686995	Eh
Potential Energy	-4563.08829912	Eh
Kinetic Energy	2277.76800741	Eh
Virial Ratio	2.00331565
Dispersion correction	-0.032581503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43189	-1.54517	-1.97705
y	26.34059	-25.19768	1.14291
z	-2.59433	3.33186	0.73753
μ [Debye]			6.09975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.32029172	Eh
Final Single Point Energy	-2285.35287322
CPCM Dielectric	-0.03989001	Eh
Nuclear Repulsion	4255.88150786	Eh
Dispersion correction	-0.032581503	Eh

Report data

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