Cyphenothrin_RR_CONF649_water

Title:	Cyphenothrin_RR_CONF649_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413454
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_CONF649_water
O	-0.922807	1.303115	-0.344007
O	-0.907395	3.246023	0.752962
O	-1.511632	-3.686366	-1.116168
N	-2.081732	0.757622	2.798295
C	1.568276	3.865537	-1.116021
C	2.048032	3.390538	0.209072
C	1.004360	2.574234	-0.535278
C	0.722742	5.112481	-1.188483
C	2.451458	3.673685	-2.324731
C	3.410546	2.833833	0.412063
C	-0.344121	2.463965	0.024823
C	3.702364	1.747776	1.132683
C	2.675461	0.912595	1.834528
C	5.115076	1.273352	1.286402
C	-2.201225	1.016146	0.194060
C	-2.689475	-0.293891	-0.374547
C	-2.119210	0.896427	1.656630
C	-1.817973	-1.372448	-0.480479
C	-4.022965	-0.418101	-0.732065
C	-2.302384	-2.586280	-0.945948
C	-4.490109	-1.640076	-1.198186
C	-3.639521	-2.726063	-1.303637
C	-0.345438	-3.811418	-0.394591
C	0.826210	-4.043198	-1.096519
C	-0.352150	-3.766464	0.993513
C	2.008745	-4.240829	-0.395699
C	0.838441	-3.950958	1.680275
C	2.020889	-4.188957	0.990777
H	1.642940	3.944652	1.053211
H	1.362479	1.668837	-1.010986
H	0.166756	5.308089	-0.274533
H	1.367263	5.975420	-1.365221
H	0.012294	5.060138	-2.015233
H	3.160173	4.499125	-2.414130
H	3.023114	2.746825	-2.281729
H	1.852044	3.652337	-3.236187
H	4.226667	3.380706	-0.052564
H	2.963290	0.752869	2.876277
H	1.679582	1.350787	1.831244
H	2.607715	-0.079712	1.380054
H	5.219474	0.241590	0.941268
H	5.820247	1.889648	0.729422
H	5.416211	1.278220	2.336907
H	-2.916582	1.811213	-0.036249
H	-0.777392	-1.263859	-0.201973
H	-4.692740	0.427487	-0.645800
H	-5.529405	-1.748233	-1.477314
H	-4.003834	-3.679618	-1.663746
H	0.812596	-4.076644	-2.178363
H	-1.273671	-3.591617	1.534791
H	2.924156	-4.429455	-0.940745
H	0.838067	-3.915105	2.761605
H	2.944958	-4.338785	1.532841

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	1.348512
O1	C15	1.416411
O2	C11	1.207923
O3	C20	1.365450
O3	C23	1.377069
N4	C17	1.150683
C5	C7	1.524050
C5	C9	1.509237
C5	C6	1.487166
C5	C8	1.508326
C6	C7	1.519757
C6	C10	1.485789
C6	H29	1.087986
C7	H30	1.083647
C7	C11	1.464334
C8	H33	1.091326
C8	H31	1.087514
C8	H32	1.091470
C9	H34	1.091614
C9	H35	1.089821
C9	H36	1.091103
C10	C12	1.335654
C10	H37	1.086739
C12	C14	1.498153
C12	C13	1.498213
C13	H40	1.093531
C13	H39	1.088025
C13	H38	1.092520
C14	H41	1.092954
C14	H43	1.092825
C14	H42	1.089639
C15	H44	1.094034
C15	C17	1.469752
C15	C16	1.509271
C16	C19	1.386161
C16	C18	1.390691
C18	H45	1.082666
C18	C20	1.387337
C19	H46	1.082155
C19	C21	1.388782
C20	C22	1.391192
C21	C22	1.383469
C21	H47	1.081548
C22	H48	1.082437
C23	C24	1.385346
C23	C25	1.388848
C24	H49	1.082446
C24	C26	1.388739
C25	H50	1.082938
C25	C27	1.386790
C26	H51	1.081958
C26	C28	1.387499
C27	H52	1.081924
C27	C28	1.389329
C28	H53	1.081751

Solvation input


CPCM Dielectric	-0.03625143Eh
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	-1210.09245539	Eh
Nuclear Repulsion	2509.14851554	Eh
Electronic Energy	-3719.24097093	Eh
One Electron Energy	-6629.85569824	Eh
Two Electron Energy	2910.61472731	Eh
Potential Energy	-2414.78814306	Eh
Kinetic Energy	1204.69568768	Eh
Virial Ratio	2.00447978
Dispersion correction	-0.026003329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.29550	-26.38496	0.91055
y	15.71137	-16.11787	-0.40650
z	-2.94895	0.94326	-2.00569
μ [Debye]			5.69336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09245539	Eh
Final Single Point Energy	-1210.11845871
CPCM Dielectric	-0.03625143	Eh
Nuclear Repulsion	2509.14851554	Eh
Dispersion correction	-0.026003329	Eh

Report data

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