Cyphenothrin_RR_CONF352_water

Title:	Cyphenothrin_RR_CONF352_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458882
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_CONF352_water
O	-1.234619	2.178372	0.134590
O	0.549631	1.267901	-0.854944
O	-1.642632	-3.436737	-1.501920
N	-4.494717	2.246234	-0.348016
C	1.936821	2.489770	1.727268
C	2.289757	3.287683	0.510072
C	0.832964	2.981617	0.800500
C	2.309941	1.028330	1.756174
C	1.981769	3.136516	3.090385
C	2.742343	4.691619	0.572371
C	0.091725	2.055005	-0.063425
C	3.767663	5.225849	-0.099402
C	4.662634	4.473506	-1.036680
C	4.094745	6.682640	0.036190
C	-2.071305	1.301560	-0.608204
C	-2.017952	-0.121171	-0.102754
C	-3.422621	1.841529	-0.447017
C	-1.821083	-1.152771	-1.006571
C	-2.159897	-0.386579	1.254333
C	-1.782886	-2.463754	-0.551428
C	-2.108904	-1.699602	1.694027
C	-1.925758	-2.745950	0.800827
C	-0.971916	-4.598034	-1.192969
C	-1.574905	-5.798522	-1.534299
C	0.292067	-4.570791	-0.617469
C	-0.898498	-6.988414	-1.300738
C	0.951663	-5.767576	-0.380135
C	0.361837	-6.978827	-0.719858
H	2.710587	2.693125	-0.293608
H	0.238268	3.794823	1.201446
H	1.581815	0.447934	2.326244
H	2.396298	0.586169	0.766027
H	3.278113	0.911986	2.246622
H	3.003377	3.140218	3.475082
H	1.623488	4.164872	3.085215
H	1.364893	2.577448	3.795909
H	2.169505	5.348220	1.220842
H	4.510495	4.808186	-2.066109
H	5.710818	4.672383	-0.802774
H	4.519777	3.395221	-1.013515
H	4.066085	7.180326	-0.936799
H	3.402966	7.201118	0.699589
H	5.106965	6.823807	0.423519
H	-1.831646	1.335258	-1.676057
H	-1.699761	-0.943337	-2.062477
H	-2.313578	0.416504	1.963875
H	-2.223263	-1.918711	2.747054
H	-1.902868	-3.765468	1.163016
H	-2.560152	-5.801776	-1.982766
H	0.762395	-3.629509	-0.361706
H	-1.366614	-7.926373	-1.569016
H	1.937032	-5.750045	0.066480
H	0.883228	-7.908477	-0.535287

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	1.346706
O1	C15	1.421473
O2	C11	1.206529
O3	C23	1.376198
O3	C20	1.367407
N4	C17	1.150207
C5	C6	1.497596
C5	C8	1.508596
C5	C9	1.509433
C5	C7	1.522929
C6	C10	1.476398
C6	H29	1.084665
C6	C7	1.516664
C7	H30	1.084309
C7	C11	1.467791
C8	H33	1.091527
C8	H31	1.091791
C8	H32	1.087821
C9	H36	1.091264
C9	H34	1.091645
C9	H35	1.088994
C10	H37	1.086178
C10	C12	1.337147
C12	C14	1.499202
C12	C13	1.498494
C13	H40	1.087954
C13	H39	1.092224
C13	H38	1.093106
C14	H42	1.089714
C14	H43	1.092951
C14	H41	1.093261
C15	C16	1.510791
C15	H44	1.094935
C15	C17	1.464105
C16	C18	1.385583
C16	C19	1.390063
C18	H45	1.083291
C18	C20	1.388269
C19	H46	1.082594
C19	C21	1.385626
C20	C22	1.388755
C21	H47	1.081643
C21	C22	1.387873
C22	H48	1.082184
C23	C24	1.386100
C23	C25	1.389099
C24	H49	1.082518
C24	C26	1.388496
C25	H50	1.082883
C25	C27	1.386971
C26	C28	1.387789
C26	H51	1.082069
C27	H52	1.082000
C27	C28	1.389401
C28	H53	1.081741

Solvation input


CPCM Dielectric	-0.03647255Eh
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	-1210.09386489	Eh
Nuclear Repulsion	2415.61489792	Eh
Electronic Energy	-3625.70876281	Eh
One Electron Energy	-6442.76411907	Eh
Two Electron Energy	2817.05535626	Eh
Potential Energy	-2414.78489896	Eh
Kinetic Energy	1204.69103407	Eh
Virial Ratio	2.00448483
Dispersion correction	-0.024618070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.98238	-30.89922	2.08316
y	20.22217	-20.75121	-0.52904
z	10.95190	-9.80884	1.14305
μ [Debye]			6.18759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09386489	Eh
Final Single Point Energy	-1210.11848296
CPCM Dielectric	-0.03647255	Eh
Nuclear Repulsion	2415.61489792	Eh
Dispersion correction	-0.024618070	Eh

Report data

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