Cyphenothrin_RR_CONF197_gas

Title:	Cyphenothrin_RR_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458385
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_CONF197_gas
O	0.019363	0.687623	1.000366
O	-0.847856	2.623130	0.287835
O	-1.584835	-3.437685	-2.014663
N	-1.079192	-1.506186	3.229824
C	1.969313	2.983118	-1.042714
C	1.944107	3.729944	0.254587
C	1.521732	2.271564	0.222824
C	0.969117	3.361203	-2.108082
C	3.291584	2.531425	-1.615831
C	3.162955	4.105120	0.996205
C	0.112815	1.927765	0.481084
C	3.436397	5.293983	1.538676
C	2.539662	6.492600	1.470971
C	4.717683	5.518746	2.285330
C	-1.292793	0.210309	1.271084
C	-1.912066	-0.432923	0.054533
C	-1.154716	-0.748546	2.370087
C	-1.435667	-1.659647	-0.392164
C	-2.929920	0.218347	-0.626037
C	-2.007239	-2.248625	-1.510835
C	-3.481595	-0.372956	-1.753023
C	-3.032050	-1.604425	-2.194637
C	-1.110269	-4.410544	-1.177819
C	0.029563	-5.093324	-1.573928
C	-1.765658	-4.750313	-0.000923
C	0.515442	-6.125362	-0.785248
C	-1.261300	-5.774723	0.783998
C	-0.121645	-6.465883	0.398274
H	1.107818	4.414267	0.345013
H	2.232556	1.557602	0.623541
H	0.721439	2.501288	-2.733208
H	0.042156	3.757081	-1.702071
H	1.402889	4.125064	-2.755830
H	3.996161	2.200375	-0.854588
H	3.142790	1.701527	-2.308253
H	3.763778	3.346427	-2.166823
H	3.904972	3.321719	1.118972
H	1.612144	6.317706	0.931267
H	2.280114	6.837855	2.474430
H	3.051454	7.324142	0.980448
H	4.521474	5.815785	3.318596
H	5.343857	4.627786	2.308108
H	5.299282	6.326888	1.834665
H	-1.932906	1.026394	1.620097
H	-0.635839	-2.160643	0.140424
H	-3.283083	1.181944	-0.284962
H	-4.277599	0.127010	-2.288079
H	-3.467955	-2.076125	-3.065391
H	0.524294	-4.817350	-2.495808
H	-2.659094	-4.221394	0.305015
H	1.403854	-6.658504	-1.096813
H	-1.767584	-6.033347	1.704280
H	0.265513	-7.264709	1.015789

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	1.347716
O1	C15	1.422276
O2	C11	1.201568
O3	C23	1.368202
O3	C20	1.358724
N4	C17	1.148421
C5	C6	1.497122
C5	C7	1.519284
C5	C8	1.509420
C5	C9	1.510262
C6	H29	1.084368
C6	C10	1.475244
C6	C7	1.518645
C7	H30	1.084245
C7	C11	1.473073
C8	H31	1.091595
C8	H33	1.091430
C8	H32	1.086656
C9	H35	1.091017
C9	H36	1.091232
C9	H34	1.088813
C10	C12	1.335081
C10	H37	1.085992
C12	C14	1.499901
C12	C13	1.498466
C13	H40	1.092706
C13	H38	1.087271
C13	H39	1.092472
C14	H43	1.092909
C14	H42	1.089230
C14	H41	1.092872
C15	C17	1.465017
C15	H44	1.094326
C15	C16	1.509054
C16	C19	1.386851
C16	C18	1.389729
C18	H45	1.083684
C18	C20	1.387449
C19	H46	1.081469
C19	C21	1.387113
C20	C22	1.390258
C21	H47	1.081607
C21	C22	1.383340
C22	H48	1.082001
C23	C24	1.386473
C23	C25	1.389267
C24	H49	1.082027
C24	C26	1.386794
C25	C27	1.385602
C25	H50	1.082396
C26	H51	1.081938
C26	C28	1.386564
C27	C28	1.387551
C27	H52	1.081725
C28	H53	1.081360

Total SCF energy

	Value	Units
Total Energy	-1210.08440544	Eh
Nuclear Repulsion	2430.57749613	Eh
Electronic Energy	-3640.66190157	Eh
One Electron Energy	-6472.30029675	Eh
Two Electron Energy	2831.63839517	Eh
Potential Energy	-2414.85309851	Eh
Kinetic Energy	1204.76869307	Eh
Virial Ratio	2.00441223
Dispersion correction	-0.024463829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.55792	-24.01133	0.54659
y	31.34342	-30.61225	0.73117
z	-2.75473	1.84771	-0.90702
μ [Debye]			3.27097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08440544	Eh
Final Single Point Energy	-1210.10886927
Nuclear Repulsion	2430.57749613	Eh
Dispersion correction	-0.024463829	Eh

Report data

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