Cyphenothrin_RR_CONF698_water

Title:	Cyphenothrin_RR_CONF698_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420265
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_CONF698_water
O	-0.964394	1.254041	-0.198325
O	-0.926821	3.263803	0.771386
O	-1.730620	-3.774766	-0.425696
N	-2.461162	1.001993	2.845810
C	1.641850	3.637035	-1.040172
C	2.058885	3.282421	0.343807
C	1.022168	2.424413	-0.355216
C	0.833568	4.889943	-1.265750
C	2.557902	3.303738	-2.192209
C	3.399931	2.718986	0.647308
C	-0.358323	2.409860	0.133528
C	3.643393	1.661390	1.425852
C	2.576223	0.862310	2.109939
C	5.042471	1.183888	1.670329
C	-2.301688	1.060958	0.232409
C	-2.770327	-0.263608	-0.313949
C	-2.371375	1.046542	1.699517
C	-1.998505	-1.399509	-0.096583
C	-3.962824	-0.337305	-1.016309
C	-2.424266	-2.612711	-0.614144
C	-4.387859	-1.565942	-1.505018
C	-3.621572	-2.702833	-1.315754
C	-0.358548	-3.745394	-0.324288
C	0.425194	-3.073642	-1.254192
C	0.221033	-4.465361	0.709113
C	1.806329	-3.124682	-1.134623
C	1.604738	-4.518062	0.808894
C	2.401714	-3.843800	-0.105669
H	1.643567	3.931439	1.111949
H	1.369767	1.467521	-0.727027
H	0.150934	4.772502	-2.109258
H	0.251713	5.189243	-0.396869
H	1.507317	5.715247	-1.503169
H	3.296553	4.094345	-2.336535
H	3.096018	2.368218	-2.040253
H	1.987589	3.211662	-3.117990
H	4.245820	3.238468	0.204481
H	1.586534	1.309009	2.045222
H	2.518964	-0.145557	1.688999
H	2.815368	0.738780	3.168761
H	5.288297	1.225648	2.734444
H	5.156559	0.139342	1.368979
H	5.781011	1.774805	1.129138
H	-2.953207	1.865935	-0.121373
H	-1.078166	-1.334540	0.471820
H	-4.554218	0.553660	-1.182269
H	-5.317624	-1.635275	-2.053214
H	-3.946022	-3.657899	-1.708451
H	-0.029269	-2.520177	-2.066467
H	-0.404857	-4.984648	1.423716
H	2.419306	-2.602891	-1.857871
H	2.057604	-5.084550	1.611959
H	3.479501	-3.882966	-0.022426

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	C15	1.418157
O1	C11	1.346613
O2	C11	1.208003
O3	C20	1.366393
O3	C23	1.376128
N4	C17	1.150667
C5	C7	1.524343
C5	C9	1.509115
C5	C6	1.488310
C5	C8	1.507973
C6	C7	1.516441
C6	C10	1.485926
C6	H29	1.088005
C7	H30	1.083841
C7	C11	1.464527
C8	H31	1.091461
C8	H32	1.087699
C8	H33	1.091527
C9	H34	1.091556
C9	H35	1.089889
C9	H36	1.091240
C10	H37	1.086962
C10	C12	1.335632
C12	C14	1.498398
C12	C13	1.498451
C13	H40	1.092499
C13	H38	1.087756
C13	H39	1.093739
C14	H41	1.092939
C14	H42	1.093117
C14	H43	1.089730
C15	H44	1.094361
C15	C17	1.468833
C15	C16	1.507516
C16	C19	1.385926
C16	C18	1.390406
C18	C20	1.386002
C18	H45	1.083664
C19	H46	1.082178
C19	C21	1.388899
C20	C22	1.390655
C21	C22	1.384030
C21	H47	1.081568
C22	H48	1.082418
C23	C25	1.386429
C23	C24	1.389325
C24	H49	1.082890
C24	C26	1.387240
C25	H50	1.082615
C25	C27	1.388299
C26	H51	1.082171
C26	C28	1.389374
C27	H52	1.082086
C27	C28	1.387885
C28	H53	1.081706

Solvation input


CPCM Dielectric	-0.03755662Eh
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	-1210.09278208	Eh
Nuclear Repulsion	2518.92043290	Eh
Electronic Energy	-3729.01321498	Eh
One Electron Energy	-6649.19199500	Eh
Two Electron Energy	2920.17878002	Eh
Potential Energy	-2414.79184223	Eh
Kinetic Energy	1204.69906015	Eh
Virial Ratio	2.00447724
Dispersion correction	-0.026168739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.77463	-27.58484	1.18979
y	14.55831	-15.05136	-0.49305
z	-4.30354	1.81787	-2.48566
μ [Debye]			7.11577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09278208	Eh
Final Single Point Energy	-1210.11895082
CPCM Dielectric	-0.03755662	Eh
Nuclear Repulsion	2518.9204329	Eh
Dispersion correction	-0.026168739	Eh

Report data

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