Cyphenothrin_RR_CONF136_water

Title:	Cyphenothrin_RR_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413531
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_CONF136_water
O	-1.016909	1.571620	-1.120975
O	-1.199869	2.050657	1.051741
O	-0.858750	-3.219520	0.669779
N	-3.994503	3.063744	-0.498367
C	1.411643	3.733372	0.486908
C	1.796234	2.441062	1.112359
C	0.876626	2.427149	-0.096341
C	0.499376	4.672573	1.235577
C	2.410045	4.448979	-0.390328
C	3.169164	1.886013	0.987662
C	-0.520566	2.019659	0.054766
C	3.461187	0.597308	0.796115
C	2.425961	-0.477659	0.675927
C	4.878712	0.128792	0.676506
C	-2.357029	1.124118	-1.137449
C	-2.603060	-0.153458	-0.356850
C	-3.263573	2.208753	-0.739110
C	-1.568922	-1.071431	-0.208078
C	-3.873106	-0.442765	0.123199
C	-1.821740	-2.281881	0.425423
C	-4.105273	-1.652859	0.760420
C	-3.088768	-2.578707	0.910948
C	0.222848	-3.409201	-0.151749
C	1.394915	-3.822143	0.467903
C	0.159412	-3.281877	-1.533740
C	2.515711	-4.096788	-0.300942
C	1.293421	-3.548728	-2.288808
C	2.474524	-3.952888	-1.681154
H	1.286168	2.224887	2.048718
H	1.329068	2.131053	-1.035422
H	-0.144991	4.167691	1.951390
H	1.103142	5.389970	1.794499
H	-0.131616	5.240053	0.549429
H	1.896767	5.110221	-1.090334
H	3.077991	5.064545	0.215188
H	3.024393	3.762779	-0.972600
H	3.986991	2.596522	1.071853
H	2.655278	-1.301558	1.354881
H	1.416546	-0.136692	0.899422
H	2.424559	-0.902315	-0.332064
H	5.590829	0.952201	0.724415
H	5.125438	-0.580528	1.470374
H	5.034380	-0.399721	-0.267490
H	-2.565024	0.929185	-2.193741
H	-0.576263	-0.848134	-0.577722
H	-4.687163	0.261264	0.008265
H	-5.092926	-1.877986	1.139435
H	-3.269018	-3.522918	1.408385
H	1.426947	-3.926505	1.545009
H	-0.757096	-2.985810	-2.027247
H	3.427478	-4.416253	0.186526
H	1.244425	-3.446100	-3.364849
H	3.352054	-4.160313	-2.278597

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	1.352576
O1	C15	1.412958
O2	C11	1.206803
O3	C20	1.366099
O3	C23	1.371401
N4	C17	1.150315
C5	C9	1.509451
C5	C6	1.486326
C5	C8	1.508256
C5	C7	1.527299
C6	C10	1.486124
C6	H29	1.087965
C6	C7	1.518825
C7	C11	1.463225
C7	H30	1.083628
C8	H33	1.091322
C8	H32	1.091598
C8	H31	1.087429
C9	H35	1.091661
C9	H36	1.089649
C9	H34	1.091194
C10	H37	1.086624
C10	C12	1.335188
C12	C14	1.497729
C12	C13	1.497228
C13	H38	1.091959
C13	H39	1.088635
C13	H40	1.093792
C14	H41	1.089683
C14	H42	1.092811
C14	H43	1.093017
C15	C17	1.468649
C15	H44	1.094081
C15	C16	1.517256
C16	C19	1.388223
C16	C18	1.390773
C18	H45	1.082530
C18	C20	1.389399
C19	H46	1.082384
C19	C21	1.387184
C20	C22	1.388956
C21	C22	1.383161
C21	H47	1.081570
C22	H48	1.082344
C23	C25	1.389293
C23	C24	1.388607
C24	H49	1.082624
C24	C26	1.386628
C25	H50	1.082216
C25	C27	1.388277
C26	H51	1.082128
C26	C28	1.388304
C27	H52	1.082034
C27	C28	1.388378
C28	H53	1.081676

Solvation input


CPCM Dielectric	-0.03802144Eh
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	-1210.09076147	Eh
Nuclear Repulsion	2581.38077121	Eh
Electronic Energy	-3791.47153268	Eh
One Electron Energy	-6774.24605345	Eh
Two Electron Energy	2982.77452076	Eh
Potential Energy	-2414.77869543	Eh
Kinetic Energy	1204.68793395	Eh
Virial Ratio	2.00448484
Dispersion correction	-0.029539216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.57191	-26.44822	2.12369
y	8.91515	-10.28487	-1.36972
z	1.91953	-3.46224	-1.54271
μ [Debye]			7.52568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09076147	Eh
Final Single Point Energy	-1210.12030069
CPCM Dielectric	-0.03802144	Eh
Nuclear Repulsion	2581.38077121	Eh
Dispersion correction	-0.029539216	Eh

Report data

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