Cyphenothrin_RR_CONF58_water

Title:	Cyphenothrin_RR_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458902
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_CONF58_water
O	-0.878489	0.947410	1.367346
O	-0.774040	2.140481	-0.518548
O	-1.981654	-3.524929	-0.977272
N	-3.195261	0.045498	3.525520
C	2.241401	1.213294	-0.408079
C	2.139428	2.636328	0.044530
C	1.235794	1.588940	0.671553
C	1.776891	0.876670	-1.803511
C	3.394298	0.351997	0.048127
C	3.157908	3.288027	0.890835
C	-0.207860	1.616777	0.409201
C	3.639723	4.527077	0.743506
C	3.229545	5.486322	-0.332080
C	4.663857	5.066870	1.696527
C	-2.288602	0.859886	1.213182
C	-2.701104	-0.113747	0.134006
C	-2.781279	0.407622	2.515519
C	-2.112633	-1.370893	0.086238
C	-3.674920	0.248928	-0.784747
C	-2.504834	-2.261142	-0.902427
C	-4.071286	-0.662058	-1.753324
C	-3.484479	-1.915523	-1.823645
C	-0.628554	-3.694354	-0.794402
C	-0.215694	-4.759356	-0.008874
C	0.296647	-2.863787	-1.414438
C	1.142704	-4.997358	0.152422
C	1.650377	-3.107991	-1.236644
C	2.079737	-4.172102	-0.453502
H	1.631929	3.281885	-0.663912
H	1.502464	1.262300	1.670430
H	1.043751	1.577816	-2.196016
H	2.632559	0.891310	-2.481061
H	1.344375	-0.124650	-1.843910
H	4.269299	0.524747	-0.581477
H	3.684701	0.536706	1.081237
H	3.131108	-0.704261	-0.035246
H	3.535837	2.696315	1.719776
H	2.734229	6.360403	0.101908
H	4.107748	5.864296	-0.862470
H	2.556319	5.060850	-1.074630
H	5.585876	5.331803	1.172494
H	4.307655	5.983564	2.173765
H	4.914683	4.353568	2.481281
H	-2.729302	1.843509	1.020186
H	-1.362681	-1.656776	0.814460
H	-4.123606	1.233047	-0.742313
H	-4.830881	-0.387599	-2.472693
H	-3.781375	-2.622967	-2.587104
H	-0.949047	-5.397352	0.467628
H	-0.030020	-2.038458	-2.035014
H	1.466752	-5.829537	0.763372
H	2.372441	-2.462797	-1.720323
H	3.136994	-4.358098	-0.320483

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	C15	1.421213
O1	C11	1.347530
O2	C11	1.206459
O3	C20	1.369845
O3	C23	1.375873
N4	C17	1.150051
C5	C6	1.496756
C5	C9	1.509678
C5	C8	1.508746
C5	C7	1.522485
C6	C10	1.475888
C6	H29	1.084523
C6	C7	1.518794
C7	C11	1.467563
C7	H30	1.084233
C8	H33	1.091487
C8	H32	1.091538
C8	H31	1.087732
C9	H35	1.088930
C9	H36	1.091742
C9	H34	1.091728
C10	H37	1.086323
C10	C12	1.337571
C12	C13	1.498427
C12	C14	1.499492
C13	H39	1.093352
C13	H40	1.088871
C13	H38	1.094395
C14	H41	1.093124
C14	H43	1.089749
C14	H42	1.093144
C15	H44	1.094979
C15	C17	1.464020
C15	C16	1.510874
C16	C19	1.387068
C16	C18	1.388883
C18	C20	1.387020
C18	H45	1.083727
C19	H46	1.082409
C19	C21	1.387495
C20	C22	1.388452
C21	H47	1.081575
C21	C22	1.385807
C22	H48	1.082356
C23	C24	1.386267
C23	C25	1.389346
C24	C26	1.388491
C24	H49	1.082543
C25	H50	1.083048
C25	C27	1.387022
C26	H51	1.082030
C26	C28	1.387884
C27	H52	1.082403
C27	C28	1.389242
C28	H53	1.081703

Solvation input


CPCM Dielectric	-0.03695960Eh
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	-1210.09400619	Eh
Nuclear Repulsion	2523.35415619	Eh
Electronic Energy	-3733.44816238	Eh
One Electron Energy	-6657.92691899	Eh
Two Electron Energy	2924.47875661	Eh
Potential Energy	-2414.78147148	Eh
Kinetic Energy	1204.68746529	Eh
Virial Ratio	2.00448792
Dispersion correction	-0.027340575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.51163	-31.75088	1.76075
y	20.27586	-19.69758	0.57828
z	-5.98855	4.73553	-1.25302
μ [Debye]			5.68631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09400619	Eh
Final Single Point Energy	-1210.12134677
CPCM Dielectric	-0.0369596	Eh
Nuclear Repulsion	2523.35415619	Eh
Dispersion correction	-0.027340575	Eh

Report data

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