Cyphenothrin_RR_CONF122_water

Title:	Cyphenothrin_RR_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458825
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_CONF122_water
O	-1.113533	1.939202	-0.699017
O	0.634695	0.546506	-0.734142
O	-2.056122	-3.805575	0.141136
N	-4.126405	2.067582	-2.041218
C	1.449849	2.442320	1.672594
C	2.327984	2.697498	0.486566
C	0.832364	2.701647	0.301055
C	1.418783	1.059906	2.275128
C	1.262102	3.541243	2.687521
C	3.071130	3.972548	0.318097
C	0.164743	1.613452	-0.423364
C	4.346650	4.161635	0.666094
C	5.196927	3.102469	1.296839
C	5.027473	5.477506	0.444306
C	-1.920114	0.908352	-1.256065
C	-2.232693	-0.166322	-0.240142
C	-3.148117	1.575985	-1.689143
C	-1.991022	-1.493446	-0.558639
C	-2.732623	0.187865	1.007828
C	-2.238364	-2.474573	0.393329
C	-2.988153	-0.804629	1.940142
C	-2.734701	-2.135503	1.643474
C	-1.009997	-4.239677	-0.635381
C	-1.253041	-5.342597	-1.441761
C	0.253261	-3.662946	-0.580860
C	-0.219580	-5.876157	-2.198079
C	1.273860	-4.201571	-1.352142
C	1.045608	-5.306348	-2.161804
H	2.827462	1.810453	0.106721
H	0.356776	3.670954	0.196161
H	0.431936	0.828876	2.681281
H	1.685981	0.276151	1.570094
H	2.132043	1.008668	3.099491
H	2.086750	3.538973	3.403170
H	1.221424	4.529971	2.232393
H	0.337676	3.392527	3.247979
H	2.525797	4.804067	-0.119045
H	5.609144	3.459170	2.243948
H	4.657205	2.178346	1.497425
H	6.053467	2.861908	0.661795
H	4.363471	6.212941	-0.009425
H	5.397480	5.890308	1.386056
H	5.899123	5.363120	-0.205224
H	-1.453401	0.473452	-2.145589
H	-1.607762	-1.750856	-1.538504
H	-2.925037	1.224563	1.253945
H	-3.380439	-0.542074	2.913237
H	-2.924935	-2.908910	2.376354
H	-2.241770	-5.782633	-1.470407
H	0.450027	-2.805655	0.050742
H	-0.410837	-6.737896	-2.823874
H	2.257424	-3.752447	-1.311549
H	1.847780	-5.720177	-2.757931

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	1.347623
O1	C15	1.422507
O2	C11	1.206570
O3	C20	1.366887
O3	C23	1.373245
N4	C17	1.150075
C5	C7	1.526322
C5	C8	1.508337
C5	C6	1.497631
C5	C9	1.507633
C6	C7	1.507087
C6	H29	1.086558
C6	C10	1.485396
C7	H30	1.084778
C7	C11	1.467879
C8	H33	1.091302
C8	H32	1.087538
C8	H31	1.091880
C9	H34	1.091880
C9	H35	1.089210
C9	H36	1.091235
C10	C12	1.335592
C10	H37	1.086234
C12	C13	1.497546
C12	C14	1.498074
C13	H40	1.093074
C13	H38	1.092783
C13	H39	1.088824
C14	H41	1.089787
C14	H43	1.093045
C14	H42	1.092796
C15	C16	1.511532
C15	H44	1.094629
C15	C17	1.463312
C16	C19	1.390254
C16	C18	1.386039
C18	C20	1.389256
C18	H45	1.083182
C19	H46	1.082746
C19	C21	1.385478
C20	C22	1.387149
C21	H47	1.081544
C21	C22	1.386894
C22	H48	1.082340
C23	C25	1.389752
C23	C24	1.387715
C24	H49	1.082607
C24	C26	1.387352
C25	H50	1.082860
C25	C27	1.388026
C26	H51	1.082032
C26	C28	1.388056
C27	C28	1.388591
C27	H52	1.082016
C28	H53	1.081712

Solvation input


CPCM Dielectric	-0.03488134Eh
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	-1210.09223380	Eh
Nuclear Repulsion	2472.95694238	Eh
Electronic Energy	-3683.04917619	Eh
One Electron Energy	-6557.32854791	Eh
Two Electron Energy	2874.27937172	Eh
Potential Energy	-2414.78998654	Eh
Kinetic Energy	1204.69775274	Eh
Virial Ratio	2.00447787
Dispersion correction	-0.026396267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.98511	-31.02652	1.95859
y	20.03606	-19.90118	0.13488
z	15.57497	-14.33036	1.24461
μ [Debye]			5.90842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0922338	Eh
Final Single Point Energy	-1210.11863007
CPCM Dielectric	-0.03488134	Eh
Nuclear Repulsion	2472.95694238	Eh
Dispersion correction	-0.026396267	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License