Cyphenothrin_RR_CONF89_water

Title:	Cyphenothrin_RR_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458931
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF89_water
O	-1.040234	1.659484	0.223249
O	0.480105	0.642535	-1.069338
O	-1.849460	-3.813158	-0.458438
N	-4.027504	2.831185	-0.533016
C	2.400394	1.176664	1.336664
C	2.579943	2.269425	0.343786
C	1.177854	1.931868	0.825033
C	2.651657	-0.251533	0.919527
C	2.744115	1.438082	2.783206
C	3.177529	3.580347	0.707546
C	0.224123	1.331344	-0.111084
C	2.770387	4.764283	0.242811
C	1.631265	4.931028	-0.714994
C	3.435249	6.038172	0.665425
C	-2.094626	1.074190	-0.539897
C	-2.498062	-0.248270	0.061717
C	-3.179469	2.054601	-0.516849
C	-2.025308	-1.414567	-0.522883
C	-3.251965	-0.300812	1.229308
C	-2.288047	-2.635089	0.084415
C	-3.535098	-1.529842	1.802934
C	-3.045409	-2.701172	1.243293
C	-0.565029	-3.890831	-0.943230
C	-0.367039	-4.655140	-2.083898
C	0.505330	-3.281006	-0.299681
C	0.918447	-4.814900	-2.582164
C	1.783678	-3.445544	-0.813622
C	1.997425	-4.208899	-1.953666
H	2.782371	1.927402	-0.668787
H	0.738038	2.625299	1.532211
H	3.673091	-0.530437	1.185410
H	1.979600	-0.937269	1.439673
H	2.541723	-0.412084	-0.149952
H	2.507850	2.455084	3.095371
H	2.196227	0.755531	3.434785
H	3.809457	1.275135	2.956636
H	4.018540	3.555735	1.395056
H	1.218167	3.988027	-1.067216
H	0.821059	5.502429	-0.254820
H	1.948546	5.503031	-1.590127
H	4.243871	5.865739	1.375143
H	3.846317	6.570860	-0.195677
H	2.714791	6.715807	1.130659
H	-1.803828	0.947378	-1.586673
H	-1.452255	-1.368702	-1.440381
H	-3.621531	0.606367	1.691340
H	-4.128178	-1.578857	2.706015
H	-3.250919	-3.659769	1.702027
H	-1.211565	-5.121687	-2.575016
H	0.356416	-2.691989	0.596898
H	1.071796	-5.410643	-3.472356
H	2.619030	-2.976482	-0.309954
H	2.997581	-4.332190	-2.346764

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	1.348352
O1	C15	1.427131
O2	C11	1.207574
O3	C23	1.375071
O3	C20	1.369268
N4	C17	1.150003
C5	C7	1.525354
C5	C8	1.508934
C5	C9	1.509625
C5	C6	1.487337
C6	C7	1.520328
C6	C10	1.485916
C6	H29	1.087778
C7	C11	1.465110
C7	H30	1.083691
C8	H32	1.091992
C8	H31	1.091700
C8	H33	1.087036
C9	H36	1.091597
C9	H35	1.091152
C9	H34	1.089753
C10	H37	1.086543
C10	C12	1.335458
C12	C14	1.497811
C12	C13	1.497596
C13	H40	1.092571
C13	H38	1.088100
C13	H39	1.093020
C14	H41	1.089634
C14	H43	1.093019
C14	H42	1.092808
C15	H44	1.093794
C15	C17	1.462403
C15	C16	1.507846
C16	C19	1.390827
C16	C18	1.387625
C18	H45	1.082726
C18	C20	1.388350
C19	H46	1.083063
C19	C21	1.385542
C20	C22	1.385988
C21	C22	1.387446
C21	H47	1.081527
C22	H48	1.082395
C23	C25	1.389860
C23	C24	1.387261
C24	C26	1.387900
C24	H49	1.082630
C25	H50	1.083038
C25	C27	1.387581
C26	H51	1.082066
C26	C28	1.387963
C27	H52	1.082365
C27	C28	1.388560
C28	H53	1.081683

Solvation input


CPCM Dielectric	-0.03347806Eh
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	-1210.09193316	Eh
Nuclear Repulsion	2526.03502692	Eh
Electronic Energy	-3736.12696008	Eh
One Electron Energy	-6663.37936107	Eh
Two Electron Energy	2927.25240099	Eh
Potential Energy	-2414.79130229	Eh
Kinetic Energy	1204.69936913	Eh
Virial Ratio	2.00447627
Dispersion correction	-0.027746934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.80820	-27.07829	1.72991
y	17.98614	-18.33899	-0.35285
z	8.38791	-7.41655	0.97137
μ [Debye]			5.12200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09193316	Eh
Final Single Point Energy	-1210.11968009
CPCM Dielectric	-0.03347806	Eh
Nuclear Repulsion	2526.03502692	Eh
Dispersion correction	-0.027746934	Eh

Report data

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