Cyphenothrin_RR_CONF212_water

Title:	Cyphenothrin_RR_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413500
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF212_water
O	-1.129718	1.866609	1.033302
O	-0.465845	2.050853	-1.093538
O	-0.880182	-3.092752	0.458370
N	-3.979068	1.584921	2.677194
C	2.240855	1.178776	0.373544
C	2.326905	2.565651	-0.167679
C	1.138363	2.189732	0.684844
C	1.979262	0.032322	-0.571745
C	3.100782	0.793125	1.551626
C	3.323479	3.544920	0.341244
C	-0.190129	2.045350	0.081001
C	3.092008	4.843543	0.549467
C	1.767839	5.498906	0.305196
C	4.166794	5.755680	1.056976
C	-2.424722	1.514183	0.577134
C	-2.472033	0.125593	-0.023217
C	-3.280672	1.571454	1.763211
C	-1.646417	-0.873052	0.476902
C	-3.341137	-0.136945	-1.070974
C	-1.693021	-2.136455	-0.089206
C	-3.390987	-1.414216	-1.611978
C	-2.570773	-2.420810	-1.128938
C	-0.196428	-3.953859	-0.364581
C	0.363939	-3.540878	-1.567331
C	-0.036957	-5.257159	0.083592
C	1.078534	-4.455484	-2.328084
C	0.690786	-6.156466	-0.682463
C	1.244219	-5.763946	-1.893409
H	2.098380	2.646126	-1.228215
H	1.131159	2.550012	1.707344
H	1.448789	-0.778587	-0.068187
H	1.404307	0.320876	-1.449742
H	2.929808	-0.370589	-0.926727
H	2.643337	-0.029631	2.103546
H	4.083558	0.457805	1.214339
H	3.250353	1.617225	2.248791
H	4.321284	3.161103	0.535456
H	1.886209	6.361634	-0.354977
H	1.032460	4.834842	-0.144931
H	1.348869	5.883438	1.238691
H	3.858974	6.240390	1.986869
H	5.101103	5.227214	1.244596
H	4.368487	6.558484	0.343546
H	-2.811811	2.246625	-0.139395
H	-0.960972	-0.683387	1.293864
H	-3.972858	0.649094	-1.464507
H	-4.072287	-1.628249	-2.424256
H	-2.617785	-3.412669	-1.560016
H	0.253104	-2.520413	-1.912417
H	-0.475168	-5.561834	1.025371
H	1.512447	-4.136292	-3.266502
H	0.815978	-7.172116	-0.330983
H	1.802924	-6.470516	-2.492163

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.349686
O1	C15	1.417508
O2	C11	1.206479
O3	C23	1.373417
O3	C20	1.369325
N4	C17	1.150349
C5	C9	1.508668
C5	C7	1.527884
C5	C8	1.508761
C5	C6	1.491224
C6	C10	1.486987
C6	H29	1.087859
C6	C7	1.510213
C7	H30	1.084140
C7	C11	1.466412
C8	H31	1.092037
C8	H33	1.091736
C8	H32	1.088446
C9	H36	1.089748
C9	H35	1.091811
C9	H34	1.091237
C10	H37	1.086577
C10	C12	1.335424
C12	C14	1.498240
C12	C13	1.497529
C13	H38	1.092767
C13	H40	1.093075
C13	H39	1.088291
C14	H41	1.092885
C14	H42	1.089684
C14	H43	1.092775
C15	C17	1.463800
C15	C16	1.513553
C15	H44	1.095319
C16	C18	1.388903
C16	C19	1.386385
C18	H45	1.083160
C18	C20	1.385221
C19	H46	1.082496
C19	C21	1.388017
C20	C22	1.390090
C21	C22	1.385392
C21	H47	1.081562
C22	H48	1.082508
C23	C25	1.387401
C23	C24	1.389666
C24	C26	1.387766
C24	H49	1.082921
C25	C27	1.387517
C25	H50	1.082499
C26	H51	1.082032
C26	C28	1.388692
C27	H52	1.082015
C27	C28	1.388074
C28	H53	1.081619

Solvation input


CPCM Dielectric	-0.03536629Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09167857	Eh
Nuclear Repulsion	2508.88215886	Eh
Electronic Energy	-3718.97383743	Eh
One Electron Energy	-6629.07736730	Eh
Two Electron Energy	2910.10352987	Eh
Potential Energy	-2414.78631126	Eh
Kinetic Energy	1204.69463269	Eh
Virial Ratio	2.00448001
Dispersion correction	-0.027817644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.53257	-27.02430	1.50827
y	15.14413	-15.41656	-0.27243
z	-2.44577	1.16327	-1.28250
μ [Debye]			5.07971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09167857	Eh
Final Single Point Energy	-1210.11949622
CPCM Dielectric	-0.03536629	Eh
Nuclear Repulsion	2508.88215886	Eh
Dispersion correction	-0.027817644	Eh

Report data

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