epyrifenacil_CONF74_octanol

Title:	epyrifenacil_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364242
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_CONF74_octanol
Cl	4.493267	-1.471833	-1.257838
F	-0.376252	-2.707081	-1.544490
F	-5.381998	-0.946389	2.794092
F	-5.630434	0.601199	1.336308
F	-5.979953	-1.437168	0.776240
O	3.538638	0.219259	0.860192
O	-1.087095	-3.034447	1.428128
O	-1.167612	1.082654	-0.463756
O	2.261698	2.092265	-0.647956
O	1.175197	1.043432	-2.698378
O	0.469937	2.996371	-3.533655
N	-1.133063	-0.995990	0.456567
N	-3.078757	-1.942735	1.382502
N	2.442121	3.669389	1.013086
C	0.232653	-1.149838	0.096454
C	-3.741044	-0.772398	1.108988
C	-1.728432	-2.058177	1.116401
C	-1.764597	0.196470	0.109689
C	-3.148808	0.266161	0.501150
C	1.216478	-0.415166	0.732243
C	0.580839	-2.006229	-0.932219
C	-3.698370	-3.107652	2.021439
C	2.531215	-0.501871	0.306376
C	-5.197626	-0.641840	1.509724
C	1.888840	-2.143945	-1.341832
C	2.860390	-1.372556	-0.727185
C	3.276918	1.465821	1.355242
C	2.648646	2.453518	0.575368
C	3.698094	1.801792	2.619107
C	3.491953	3.102367	3.075609
C	1.529866	3.015173	-1.422823
C	2.855354	3.992697	2.239565
C	0.998744	2.345571	-2.666700
C	0.724955	0.321498	-3.860628
C	-0.761076	0.049936	-3.843966
H	-3.673315	1.182949	0.284394
H	0.943813	0.241482	1.549519
H	-4.732221	-3.214490	1.720326
H	-3.184672	-4.002018	1.690824
H	-3.629996	-3.046739	3.104795
H	2.140395	-2.822487	-2.145937
H	4.190319	1.061663	3.237439
H	3.816211	3.403446	4.061525
H	0.677641	3.423601	-0.871640
H	2.150983	3.860947	-1.731269
H	2.670363	5.012938	2.552799
H	1.286116	-0.610899	-3.830151
H	1.018207	0.856999	-4.764973
H	-1.062765	-0.514525	-2.963425
H	-1.352852	0.962968	-3.890303
H	-1.011703	-0.550788	-4.719392

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	1.719807
F2	C21	1.334950
F3	C24	1.332796
F4	C24	1.327608
F5	C24	1.335133
O6	C23	1.357071
O6	C27	1.366561
O7	C17	1.208962
O8	C18	1.212663
O9	C28	1.332949
O9	C31	1.409878
O10	C34	1.440393
O10	C33	1.314422
O11	C33	1.206146
N12	C17	1.384950
N12	C15	1.420750
N12	C18	1.393241
N13	C22	1.466012
N13	C17	1.381128
N13	C16	1.372269
N14	C28	1.308660
N14	C32	1.333994
C15	C21	1.383043
C15	C20	1.382708
C16	C19	1.341199
C16	C24	1.516333
C18	C19	1.440187
C19	H36	1.078235
C20	C23	1.384707
C20	H37	1.083270
C21	C25	1.377540
C22	H40	1.087219
C22	H38	1.082096
C22	H39	1.083089
C23	C26	1.390934
C25	H41	1.081797
C25	C26	1.384464
C27	C29	1.373907
C27	C28	1.406583
C29	H42	1.082779
C29	C30	1.393694
C30	H43	1.080658
C30	C32	1.377286
C31	H44	1.094031
C31	H45	1.093736
C31	C33	1.509201
C32	H46	1.083157
C34	H47	1.088666
C34	H48	1.091145
C34	C35	1.510732
C35	H51	1.090896
C35	H50	1.089024
C35	H49	1.088570

Solvation input


CPCM Dielectric	-0.04464166Eh
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	-2285.31854418	Eh
Nuclear Repulsion	4247.21030245	Eh
Electronic Energy	-6532.52884662	Eh
One Electron Energy	-11593.79337630	Eh
Two Electron Energy	5061.26452967	Eh
Potential Energy	-4563.08465677	Eh
Kinetic Energy	2277.76611260	Eh
Virial Ratio	2.00331572
Dispersion correction	-0.033388079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.55697	-11.82070	-1.26373
y	10.99691	-12.06677	-1.06985
z	-7.83427	9.77012	1.93585
μ [Debye]			6.47491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31854418	Eh
Final Single Point Energy	-2285.35193226
CPCM Dielectric	-0.04464166	Eh
Nuclear Repulsion	4247.21030245	Eh
Dispersion correction	-0.033388079	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License