Cyphenothrin_RR_CONF148_water

Title:	Cyphenothrin_RR_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413526
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_CONF148_water
O	-0.799389	1.516483	0.220845
O	-0.774014	0.159655	1.988480
O	-1.754865	-2.882279	-2.021555
N	-3.249559	2.534722	2.325716
C	2.184391	0.765874	-0.116042
C	2.018174	2.106112	0.526004
C	1.300078	0.896564	1.116700
C	1.600239	0.541085	-1.489172
C	3.468810	-0.000509	0.093690
C	3.072031	2.754897	1.328742
C	-0.163615	0.794419	1.161426
C	3.347096	4.063048	1.370880
C	2.623598	5.119231	0.591351
C	4.434001	4.583983	2.262476
C	-2.213299	1.454640	0.179917
C	-2.755097	0.070758	-0.116715
C	-2.780595	2.034939	1.402319
C	-2.017025	-0.756797	-0.949360
C	-3.977845	-0.358164	0.383744
C	-2.479471	-2.033920	-1.225739
C	-4.448714	-1.621355	0.056101
C	-3.697609	-2.476124	-0.735461
C	-0.414255	-3.045555	-1.767768
C	0.113476	-2.999906	-0.481607
C	0.399645	-3.311307	-2.859795
C	1.469639	-3.230945	-0.300950
C	1.753371	-3.542992	-2.661205
C	2.295448	-3.502235	-1.384124
H	1.371719	2.779043	-0.025168
H	1.740739	0.485438	2.018008
H	1.298458	-0.500105	-1.621786
H	0.745438	1.176783	-1.707409
H	2.361953	0.756728	-2.240838
H	4.243356	0.372725	-0.579056
H	3.848970	0.068836	1.111601
H	3.320109	-1.057972	-0.128801
H	3.664036	2.097552	1.958518
H	1.992803	4.729031	-0.203190
H	1.991869	5.717633	1.251078
H	3.333431	5.811881	0.136596
H	4.043877	5.330493	2.959359
H	4.904070	3.792585	2.845777
H	5.212262	5.084169	1.680374
H	-2.488419	2.129938	-0.635072
H	-1.077153	-0.426919	-1.373406
H	-4.570688	0.276541	1.029639
H	-5.401436	-1.953326	0.445740
H	-4.049347	-3.473482	-0.965013
H	-0.513808	-2.789418	0.375399
H	-0.024611	-3.340400	-3.855383
H	1.879891	-3.198151	0.699870
H	2.385800	-3.750502	-3.514299
H	3.351915	-3.678738	-1.232915

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	1.415854
O1	C11	1.345466
O2	C11	1.208110
O3	C20	1.370434
O3	C23	1.374155
N4	C17	1.149944
C5	C6	1.495356
C5	C9	1.510319
C5	C8	1.509056
C5	C7	1.522742
C6	H29	1.083758
C6	C10	1.475102
C6	C7	1.525644
C7	C11	1.467934
C7	H30	1.084234
C8	H33	1.091656
C8	H32	1.087393
C8	H31	1.092124
C9	H34	1.091702
C9	H36	1.090799
C9	H35	1.088794
C10	C12	1.337421
C10	H37	1.085905
C12	C14	1.499226
C12	C13	1.498879
C13	H40	1.091068
C13	H38	1.086947
C13	H39	1.091974
C14	H43	1.093032
C14	H42	1.089732
C14	H41	1.093215
C15	C16	1.515475
C15	H44	1.093584
C15	C17	1.467255
C16	C19	1.389081
C16	C18	1.386685
C18	H45	1.082587
C18	C20	1.386104
C19	H46	1.082356
C19	C21	1.387342
C20	C22	1.385560
C21	H47	1.081528
C21	C22	1.386131
C22	H48	1.082191
C23	C25	1.387653
C23	C24	1.390969
C24	H49	1.082705
C24	C26	1.387514
C25	H50	1.082606
C25	C27	1.387692
C26	H51	1.082138
C26	C28	1.388821
C27	C28	1.387964
C27	H52	1.082033
C28	H53	1.081730

Solvation input


CPCM Dielectric	-0.03950699Eh
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	-1210.09047923	Eh
Nuclear Repulsion	2591.89719673	Eh
Electronic Energy	-3801.98767596	Eh
One Electron Energy	-6794.96479647	Eh
Two Electron Energy	2992.97712051	Eh
Potential Energy	-2414.79494894	Eh
Kinetic Energy	1204.70446971	Eh
Virial Ratio	2.00447081
Dispersion correction	-0.030441300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.62868	-29.91530	1.71337
y	14.64203	-14.46821	0.17382
z	-0.86818	-1.23742	-2.10561
μ [Debye]			6.91418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09047923	Eh
Final Single Point Energy	-1210.12092053
CPCM Dielectric	-0.03950699	Eh
Nuclear Repulsion	2591.89719673	Eh
Dispersion correction	-0.030441300	Eh

Report data

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