Cyphenothrin_RR_CONF115_water

Title:	Cyphenothrin_RR_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413544
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_CONF115_water
O	-1.109506	1.984181	-0.493038
O	0.577581	0.519617	-0.578138
O	-2.154534	-3.747274	-0.166686
N	-4.023038	2.421198	-1.959722
C	1.403947	2.264567	1.956807
C	2.338641	2.497893	0.807677
C	0.848015	2.602893	0.579749
C	1.272982	0.865417	2.505892
C	1.241774	3.332773	3.009300
C	3.163579	3.719782	0.689097
C	0.145167	1.584663	-0.211938
C	4.494574	3.764697	0.571079
C	5.390697	2.564392	0.570905
C	5.209891	5.075674	0.438997
C	-1.937077	1.052144	-1.180822
C	-2.354635	-0.093356	-0.289296
C	-3.100915	1.829154	-1.609672
C	-2.065892	-1.391782	-0.677315
C	-2.988259	0.162338	0.921563
C	-2.396402	-2.442700	0.168395
C	-3.330563	-0.898778	1.743954
C	-3.028550	-2.202948	1.378810
C	-0.986574	-4.087317	-0.806224
C	0.232118	-3.495489	-0.495398
C	-1.063005	-5.101696	-1.749821
C	1.377045	-3.924367	-1.151808
C	0.092869	-5.527894	-2.388488
C	1.315423	-4.937796	-2.099080
H	2.786409	1.589746	0.417628
H	0.436796	3.602739	0.492542
H	1.490882	0.092309	1.771788
H	1.974011	0.732562	3.331893
H	0.268657	0.688971	2.896148
H	2.045940	3.265134	3.744615
H	1.254006	4.340027	2.595277
H	0.296989	3.204365	3.540368
H	2.624472	4.662892	0.695245
H	5.996297	2.534583	-0.338439
H	6.094654	2.618348	1.405498
H	4.859719	1.617864	0.651088
H	5.800064	5.107222	-0.480513
H	4.522729	5.921352	0.427216
H	5.914519	5.223055	1.261612
H	-1.444753	0.674612	-2.082654
H	-1.578593	-1.574541	-1.627199
H	-3.214892	1.177041	1.224325
H	-3.826099	-0.712014	2.687023
H	-3.282817	-3.029871	2.029192
H	0.299179	-2.708952	0.245947
H	-2.018814	-5.556043	-1.978004
H	2.325526	-3.461253	-0.913582
H	0.031169	-6.320678	-3.122382
H	2.213438	-5.266215	-2.604696

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	1.346416
O1	C15	1.423592
O2	C11	1.206403
O3	C20	1.368464
O3	C23	1.374325
N4	C17	1.150375
C5	C8	1.508730
C5	C6	1.499531
C5	C9	1.508345
C5	C7	1.523093
C6	H29	1.085065
C6	C10	1.479053
C6	C7	1.511602
C7	H30	1.084619
C7	C11	1.468862
C8	H32	1.091499
C8	H31	1.088157
C8	H33	1.091834
C9	H34	1.091763
C9	H35	1.089094
C9	H36	1.091394
C10	H37	1.086338
C10	C12	1.336972
C12	C13	1.497921
C12	C14	1.499261
C13	H39	1.093166
C13	H40	1.088247
C13	H38	1.092953
C14	H42	1.089726
C14	H41	1.093068
C14	H43	1.093123
C15	H44	1.094630
C15	C17	1.463617
C15	C16	1.510412
C16	C19	1.390337
C16	C18	1.385583
C18	C20	1.388845
C18	H45	1.083116
C19	C21	1.385448
C19	H46	1.082889
C20	C22	1.386433
C21	H47	1.081580
C21	C22	1.387588
C22	H48	1.082335
C23	C25	1.387509
C23	C24	1.389994
C24	H49	1.082927
C24	C26	1.387684
C25	H50	1.082622
C25	C27	1.387654
C26	C28	1.388582
C26	H51	1.082055
C27	H52	1.082088
C27	C28	1.388024
C28	H53	1.081637

Solvation input


CPCM Dielectric	-0.03557497Eh
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	-1210.09353920	Eh
Nuclear Repulsion	2478.23726084	Eh
Electronic Energy	-3688.33080005	Eh
One Electron Energy	-6567.92202975	Eh
Two Electron Energy	2879.59122971	Eh
Potential Energy	-2414.78400032	Eh
Kinetic Energy	1204.69046111	Eh
Virial Ratio	2.00448503
Dispersion correction	-0.025880392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.57867	-31.70251	1.87616
y	17.33514	-17.36864	-0.03349
z	15.14961	-13.93708	1.21253
μ [Debye]			5.67871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0935392	Eh
Final Single Point Energy	-1210.1194196
CPCM Dielectric	-0.03557497	Eh
Nuclear Repulsion	2478.23726084	Eh
Dispersion correction	-0.025880392	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License