Cyphenothrin_RR_CONF11_water

Title:	Cyphenothrin_RR_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420367
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_CONF11_water
O	-1.368005	1.565753	-1.231243
O	-1.109056	1.711930	0.981333
O	-1.315987	-3.450495	-0.529621
N	-4.039883	3.126193	0.149474
C	1.473968	3.305503	0.060280
C	1.853203	1.952445	0.574949
C	0.765312	2.067862	-0.475712
C	0.759926	4.253743	0.990845
C	2.376387	4.011885	-0.921636
C	3.120358	1.287532	0.212321
C	-0.625158	1.769816	-0.122170
C	3.972054	0.693381	1.054067
C	3.784770	0.598331	2.537155
C	5.213901	0.029402	0.540715
C	-2.725330	1.206261	-1.048270
C	-2.902917	-0.154735	-0.405298
C	-3.445805	2.273522	-0.343592
C	-2.010218	-1.161024	-0.750746
C	-3.959316	-0.424750	0.454583
C	-2.164000	-2.425460	-0.200909
C	-4.115369	-1.703344	0.970377
C	-3.215005	-2.708717	0.657817
C	0.040554	-3.234309	-0.516172
C	0.796090	-3.921177	-1.456139
C	0.651266	-2.414680	0.425614
C	2.177175	-3.783322	-1.453366
C	2.032450	-2.284463	0.412482
C	2.801569	-2.961046	-0.524939
H	1.479964	1.743346	1.571695
H	1.039324	1.793306	-1.488027
H	1.493265	4.893369	1.485461
H	0.076478	4.903728	0.440981
H	0.193987	3.749304	1.771224
H	3.186150	4.519238	-0.393792
H	2.824031	3.337220	-1.649825
H	1.817143	4.768777	-1.474118
H	3.370159	1.282255	-0.844605
H	2.888433	1.093264	2.903718
H	3.738961	-0.448036	2.850459
H	4.640015	1.035463	3.058056
H	5.306675	0.106462	-0.542367
H	6.108196	0.468485	0.990203
H	5.226068	-1.031404	0.806728
H	-3.137647	1.177088	-2.060762
H	-1.196329	-0.969721	-1.439298
H	-4.665790	0.347182	0.730792
H	-4.938073	-1.912810	1.640471
H	-3.325141	-3.701515	1.074269
H	0.306839	-4.559326	-2.181266
H	0.067994	-1.885514	1.168516
H	2.764239	-4.319506	-2.187607
H	2.507105	-1.652978	1.151576
H	3.878064	-2.851231	-0.527006

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	1.350373
O1	C15	1.415996
O2	C11	1.206328
O3	C20	1.370356
O3	C23	1.373725
N4	C17	1.150257
C5	C6	1.496486
C5	C9	1.509137
C5	C7	1.523560
C5	C8	1.508299
C6	C10	1.476242
C6	H29	1.084681
C6	C7	1.516811
C7	C11	1.465343
C7	H30	1.084087
C8	H32	1.091756
C8	H33	1.087997
C8	H31	1.091583
C9	H35	1.088952
C9	H36	1.091273
C9	H34	1.091670
C10	H37	1.086058
C10	C12	1.336764
C12	C14	1.498860
C12	C13	1.497885
C13	H40	1.092642
C13	H39	1.093225
C13	H38	1.087542
C14	H42	1.092976
C14	H43	1.093719
C14	H41	1.089776
C15	C16	1.515672
C15	C17	1.467890
C15	H44	1.093616
C16	C18	1.388835
C16	C19	1.388626
C18	H45	1.083105
C18	C20	1.387360
C19	C21	1.387515
C19	H46	1.082255
C20	C22	1.386455
C21	H47	1.081547
C21	C22	1.385324
C22	H48	1.082225
C23	C24	1.387862
C23	C25	1.389864
C24	C26	1.387951
C24	H49	1.082779
C25	H50	1.082648
C25	C27	1.387371
C26	C28	1.388518
C26	H51	1.082242
C27	C28	1.388548
C27	H52	1.081818
C28	H53	1.082084

Solvation input


CPCM Dielectric	-0.03837427Eh
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	-1210.09305810	Eh
Nuclear Repulsion	2586.50314202	Eh
Electronic Energy	-3796.59620012	Eh
One Electron Energy	-6784.64765079	Eh
Two Electron Energy	2988.05145067	Eh
Potential Energy	-2414.79110310	Eh
Kinetic Energy	1204.69804500	Eh
Virial Ratio	2.00447831
Dispersion correction	-0.029161124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.45494	-31.51328	1.94165
y	10.65066	-11.49532	-0.84467
z	6.13256	-7.35364	-1.22108
μ [Debye]			6.21287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0930581	Eh
Final Single Point Energy	-1210.12221922
CPCM Dielectric	-0.03837427	Eh
Nuclear Repulsion	2586.50314202	Eh
Dispersion correction	-0.029161124	Eh

Report data

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