Cyphenothrin_RR_CONF368_water

Title:	Cyphenothrin_RR_CONF368_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413479
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_CONF368_water
O	-1.289374	2.269704	0.033015
O	0.455108	1.331515	-1.001151
O	-1.844902	-3.339102	-1.618302
N	-4.565773	2.351586	-0.344451
C	1.812673	2.391916	1.675333
C	2.294781	3.156576	0.480243
C	0.812202	2.991713	0.692248
C	2.030622	0.900391	1.722415
C	1.867179	3.048815	3.031555
C	2.894365	4.509041	0.601172
C	0.030052	2.114832	-0.188233
C	4.203687	4.769297	0.556769
C	5.254353	3.714899	0.393056
C	4.722827	6.169930	0.671879
C	-2.154511	1.402446	-0.686950
C	-2.091748	-0.022998	-0.188547
C	-3.497698	1.948985	-0.485223
C	-1.961371	-1.053199	-1.106318
C	-2.156314	-0.293178	1.173214
C	-1.914369	-2.365919	-0.659363
C	-2.098498	-1.609438	1.604216
C	-1.983696	-2.653385	0.697551
C	-1.098158	-4.471381	-1.395917
C	0.168412	-4.416005	-0.827575
C	-1.633738	-5.676751	-1.824812
C	0.895667	-5.588737	-0.684675
C	-0.889896	-6.840232	-1.684945
C	0.373268	-6.803160	-1.110729
H	2.707809	2.531931	-0.306500
H	0.270760	3.853328	1.068003
H	1.217193	0.400126	2.252256
H	2.120519	0.447983	0.736904
H	2.954915	0.684587	2.261517
H	1.159325	2.578123	3.715719
H	2.864650	2.943207	3.462917
H	1.633975	4.112125	2.992252
H	2.207497	5.339128	0.739425
H	5.970923	3.759918	1.216953
H	4.852637	2.703516	0.360040
H	5.829319	3.879544	-0.521956
H	3.920176	6.898456	0.784339
H	5.393624	6.269405	1.528948
H	5.307133	6.444630	-0.210117
H	-1.947733	1.438504	-1.761724
H	-1.897774	-0.839934	-2.166465
H	-2.256184	0.508087	1.894325
H	-2.153683	-1.831525	2.661310
H	-1.954281	-3.675401	1.052400
H	0.591164	-3.473258	-0.503970
H	-2.621005	-5.702494	-2.268272
H	1.882337	-5.547692	-0.242462
H	-1.306892	-7.779849	-2.022653
H	0.948073	-7.712561	-0.998541

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	1.346782
O1	C15	1.420897
O2	C11	1.206273
O3	C23	1.374459
O3	C20	1.368019
N4	C17	1.150082
C5	C9	1.507921
C5	C8	1.508100
C5	C7	1.525501
C5	C6	1.498457
C6	C10	1.484347
C6	H29	1.086157
C6	C7	1.506707
C7	H30	1.084773
C7	C11	1.468307
C8	H32	1.088111
C8	H33	1.091568
C8	H31	1.092091
C9	H36	1.089292
C9	H34	1.091187
C9	H35	1.091867
C10	C12	1.335675
C10	H37	1.086253
C12	C14	1.498175
C12	C13	1.497483
C13	H40	1.093133
C13	H38	1.092843
C13	H39	1.088743
C14	H41	1.089792
C14	H42	1.092900
C14	H43	1.093065
C15	C16	1.511369
C15	H44	1.095078
C15	C17	1.464087
C16	C18	1.385863
C16	C19	1.389805
C18	H45	1.083254
C18	C20	1.387520
C19	H46	1.082590
C19	C21	1.386234
C20	C22	1.388762
C21	H47	1.081580
C21	C22	1.387460
C22	H48	1.082266
C23	C25	1.386980
C23	C24	1.389345
C24	H49	1.082687
C24	C26	1.387307
C25	H50	1.082597
C25	C27	1.388003
C26	H51	1.082014
C26	C28	1.388973
C27	C28	1.388050
C27	H52	1.082041
C28	H53	1.081664

Solvation input


CPCM Dielectric	-0.03618077Eh
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	-1210.09275903	Eh
Nuclear Repulsion	2427.62515173	Eh
Electronic Energy	-3637.71791076	Eh
One Electron Energy	-6466.69592383	Eh
Two Electron Energy	2828.97801307	Eh
Potential Energy	-2414.78994251	Eh
Kinetic Energy	1204.69718348	Eh
Virial Ratio	2.00447878
Dispersion correction	-0.025559814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.18631	-32.96627	2.22004
y	17.16036	-17.73896	-0.57860
z	14.76564	-13.50679	1.25885
μ [Debye]			6.65158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09275903	Eh
Final Single Point Energy	-1210.11831884
CPCM Dielectric	-0.03618077	Eh
Nuclear Repulsion	2427.62515173	Eh
Dispersion correction	-0.025559814	Eh

Report data

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