Cyphenothrin_RR_CONF17_gas

Title:	Cyphenothrin_RR_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458376
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_CONF17_gas
O	-1.084210	1.118231	1.266764
O	-0.723988	2.302308	-0.600590
O	-1.583450	-3.064105	-1.520173
N	-3.694075	0.861302	3.290151
C	2.095010	0.870259	-0.267746
C	2.200321	2.335851	0.029667
C	1.126330	1.519680	0.710115
C	1.626634	0.447588	-1.638242
C	3.089168	-0.092335	0.334509
C	3.286942	2.914044	0.845769
C	-0.288065	1.721414	0.352827
C	4.091332	3.921784	0.501260
C	4.044672	4.635912	-0.815395
C	5.137793	4.427606	1.448921
C	-2.467744	1.104185	0.995083
C	-2.880830	-0.031972	0.077061
C	-3.135270	0.966658	2.292670
C	-1.985782	-1.035799	-0.259798
C	-4.180636	-0.053499	-0.405967
C	-2.402217	-2.067521	-1.093220
C	-4.584787	-1.092426	-1.228516
C	-3.704615	-2.102158	-1.574356
C	-0.392233	-3.324477	-0.905210
C	-0.310487	-3.591122	0.455987
C	0.739784	-3.381081	-1.704494
C	0.920104	-3.903103	1.012444
C	1.962431	-3.708940	-1.137962
C	2.059197	-3.964493	0.221549
H	1.819258	2.970777	-0.762964
H	1.289954	1.261408	1.750796
H	0.928815	1.149071	-2.089240
H	2.487010	0.361845	-2.304381
H	1.146016	-0.531956	-1.599421
H	2.662240	-1.095374	0.387393
H	3.987177	-0.143071	-0.283536
H	3.400433	0.189919	1.339186
H	3.430370	2.475299	1.829030
H	3.853503	5.702045	-0.671772
H	5.009177	4.560286	-1.323497
H	3.288178	4.251567	-1.495639
H	6.136954	4.345629	1.013751
H	4.982727	5.485934	1.673173
H	5.136872	3.883221	2.392399
H	-2.785342	2.054275	0.550614
H	-0.973414	-1.019057	0.119437
H	-4.878454	0.730617	-0.139418
H	-5.598104	-1.116911	-1.605968
H	-4.013605	-2.913203	-2.220114
H	-1.198107	-3.559635	1.074902
H	0.654564	-3.177387	-2.763928
H	0.984667	-4.107857	2.072795
H	2.843329	-3.756451	-1.764294
H	3.014472	-4.215529	0.662340

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	1.353868
O1	C15	1.410026
O2	C11	1.198529
O3	C23	1.365639
O3	C20	1.358620
N4	C17	1.148186
C5	C7	1.521940
C5	C6	1.499168
C5	C9	1.509188
C5	C8	1.508737
C6	C7	1.510828
C6	C10	1.476846
C6	H29	1.084714
C7	H30	1.084663
C7	C11	1.472707
C8	H32	1.091485
C8	H33	1.091791
C8	H31	1.087395
C9	H36	1.089004
C9	H34	1.091399
C9	H35	1.091318
C10	H37	1.086219
C10	C12	1.334642
C12	C13	1.498578
C12	C14	1.499666
C13	H39	1.092775
C13	H40	1.087537
C13	H38	1.092617
C14	H43	1.089269
C14	H41	1.092893
C14	H42	1.092883
C15	H44	1.095944
C15	C17	1.465686
C15	C16	1.517978
C16	C18	1.386454
C16	C19	1.386822
C18	H45	1.081198
C18	C20	1.390130
C19	H46	1.082976
C19	C21	1.385386
C20	C22	1.388860
C21	C22	1.383426
C21	H47	1.081610
C22	H48	1.081791
C23	C24	1.389474
C23	C25	1.386911
C24	C26	1.386121
C24	H49	1.082551
C25	H50	1.082199
C25	C27	1.386837
C26	H51	1.081867
C26	C28	1.388098
C27	H52	1.081911
C27	C28	1.386702
C28	H53	1.081603

Total SCF energy

	Value	Units
Total Energy	-1210.08251269	Eh
Nuclear Repulsion	2546.98928411	Eh
Electronic Energy	-3757.07179681	Eh
One Electron Energy	-6704.63310608	Eh
Two Electron Energy	2947.56130928	Eh
Potential Energy	-2414.84962397	Eh
Kinetic Energy	1204.76711128	Eh
Virial Ratio	2.00441197
Dispersion correction	-0.028526877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.92921	-33.46002	1.46918
y	13.58067	-13.89958	-0.31891
z	-4.34491	3.47466	-0.87025
μ [Debye]			4.41536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08251269	Eh
Final Single Point Energy	-1210.11103957
Nuclear Repulsion	2546.98928411	Eh
Dispersion correction	-0.028526877	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License