Cyphenothrin_RR_CONF70_gas

Title:	Cyphenothrin_RR_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458542
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_CONF70_gas
O	-0.997097	1.217906	0.692064
O	-0.249671	2.205389	-1.182044
O	-1.380344	-3.665646	-0.264326
N	-3.843170	2.621754	1.693589
C	2.445326	0.948059	-0.081706
C	2.456270	2.432038	0.060063
C	1.270726	1.655333	0.585530
C	2.288418	0.339411	-1.452971
C	3.299103	0.112972	0.841923
C	3.376978	3.120068	1.002393
C	-0.031116	1.751452	-0.093409
C	3.066689	4.163855	1.772769
C	1.710296	4.798670	1.803492
C	4.083332	4.791029	2.678081
C	-2.310770	1.138469	0.180893
C	-2.773147	-0.304880	0.127252
C	-3.167132	1.962932	1.039318
C	-1.835492	-1.314053	-0.041196
C	-4.125852	-0.613346	0.184338
C	-2.258678	-2.631860	-0.155051
C	-4.532653	-1.933913	0.075515
C	-3.608115	-2.948894	-0.099284
C	-0.232966	-3.517628	-0.990344
C	0.947866	-3.978508	-0.427368
C	-0.242925	-2.985763	-2.274204
C	2.124095	-3.918110	-1.160490
C	0.940515	-2.926339	-2.993318
C	2.126641	-3.392255	-2.443458
H	2.248987	2.970513	-0.862118
H	1.208935	1.524571	1.659792
H	1.801092	-0.636077	-1.398817
H	1.719595	0.966579	-2.135468
H	3.273616	0.181582	-1.895672
H	4.311662	0.017271	0.444321
H	3.374496	0.539862	1.841786
H	2.886194	-0.892847	0.935571
H	4.396102	2.744741	1.033573
H	1.782682	5.863135	1.568110
H	1.011980	4.353982	1.098651
H	1.270899	4.733532	2.802008
H	3.748394	4.766608	3.718018
H	5.048140	4.288409	2.623926
H	4.236861	5.843147	2.426408
H	-2.347006	1.567134	-0.827339
H	-0.777315	-1.091109	-0.065771
H	-4.864615	0.164614	0.327648
H	-5.585796	-2.174734	0.127162
H	-3.920486	-3.981270	-0.182010
H	0.936036	-4.391827	0.572586
H	-1.166770	-2.631408	-2.713318
H	3.042687	-4.285216	-0.722092
H	0.931799	-2.516460	-3.994516
H	3.045533	-3.345240	-3.011732

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	1.411858
O1	C11	1.354533
O2	C11	1.199563
O3	C20	1.360928
O3	C23	1.365829
N4	C17	1.148540
C5	C7	1.524836
C5	C9	1.509767
C5	C8	1.508456
C5	C6	1.490776
C6	C7	1.511589
C6	H29	1.087814
C6	C10	1.486296
C7	H30	1.083954
C7	C11	1.471390
C8	H33	1.091563
C8	H31	1.091786
C8	H32	1.087521
C9	H35	1.089791
C9	H34	1.092026
C9	H36	1.091300
C10	C12	1.333885
C10	H37	1.086488
C12	C13	1.497911
C12	C14	1.498833
C13	H40	1.092862
C13	H38	1.092580
C13	H39	1.087287
C14	H43	1.092640
C14	H42	1.089226
C14	H41	1.092817
C15	H44	1.096174
C15	C16	1.516551
C15	C17	1.466284
C16	C18	1.387805
C16	C19	1.388604
C18	H45	1.081687
C18	C20	1.388764
C19	H46	1.082373
C19	C21	1.386083
C20	C22	1.387300
C21	C22	1.384020
C21	H47	1.081560
C22	H48	1.081767
C23	C25	1.389704
C23	C24	1.386981
C24	H49	1.082072
C24	C26	1.387311
C25	H50	1.082533
C25	C27	1.386069
C26	H51	1.082022
C26	C28	1.386556
C27	H52	1.081885
C27	C28	1.387919
C28	H53	1.081438

Total SCF energy

	Value	Units
Total Energy	-1210.08214339	Eh
Nuclear Repulsion	2537.49798260	Eh
Electronic Energy	-3747.58012599	Eh
One Electron Energy	-6685.67033086	Eh
Two Electron Energy	2938.09020487	Eh
Potential Energy	-2414.84137913	Eh
Kinetic Energy	1204.75923574	Eh
Virial Ratio	2.00441823
Dispersion correction	-0.028283361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.83282	-28.50757	1.32525
y	13.15747	-14.06522	-0.90775
z	3.61770	-4.06382	-0.44612
μ [Debye]			4.23751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08214339	Eh
Final Single Point Energy	-1210.11042675
Nuclear Repulsion	2537.4979826	Eh
Dispersion correction	-0.028283361	Eh

Report data

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