Cyphenothrin_RR_CONF291_gas

Title:	Cyphenothrin_RR_CONF291_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420759
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF291_gas
O	-0.021700	0.945904	0.897244
O	-1.075486	2.865833	0.425138
O	-1.503267	-3.348344	-1.930044
N	-0.732734	-1.260059	3.268798
C	1.475264	3.434767	-1.291580
C	1.637248	4.108587	0.027983
C	1.269483	2.639019	-0.010086
C	0.303556	3.803799	-2.168195
C	2.711468	3.061240	-2.075289
C	2.969989	4.536180	0.525690
C	-0.066091	2.213096	0.435945
C	3.471977	4.313315	1.741348
C	2.752509	3.570560	2.825456
C	4.835493	4.810601	2.117468
C	-1.258161	0.363676	1.290692
C	-1.906495	-0.345704	0.128198
C	-0.947158	-0.548777	2.393051
C	-1.389360	-1.554806	-0.320766
C	-2.977169	0.249137	-0.522916
C	-1.969189	-2.181703	-1.414386
C	-3.538414	-0.380496	-1.624177
C	-3.045923	-1.594141	-2.068863
C	-0.935857	-4.293557	-1.120677
C	0.203275	-4.928724	-1.591428
C	-1.496951	-4.658267	0.096788
C	0.781944	-5.939792	-0.839597
C	-0.899967	-5.661342	0.843925
C	0.238092	-6.306501	0.382071
H	0.808097	4.757990	0.301021
H	2.063215	1.940542	0.227706
H	-0.563108	4.135544	-1.602993
H	0.594779	4.615485	-2.837472
H	-0.002537	2.959886	-2.789076
H	3.544915	2.781713	-1.431157
H	2.503418	2.219784	-2.737929
H	3.038863	3.897240	-2.696590
H	3.571678	5.107216	-0.176397
H	3.285036	2.653264	3.089509
H	2.710153	4.174188	3.734993
H	1.732776	3.302085	2.562233
H	5.324077	5.333179	1.296132
H	4.782297	5.494760	2.967704
H	5.482443	3.984839	2.423765
H	-1.936486	1.129817	1.678205
H	-0.545774	-2.008999	0.185621
H	-3.362682	1.199951	-0.180523
H	-4.374100	0.075695	-2.137460
H	-3.485950	-2.094469	-2.921435
H	0.624295	-4.633283	-2.543406
H	-2.389933	-4.167562	0.462006
H	1.668697	-6.436534	-1.210431
H	-1.334282	-5.940632	1.794504
H	0.696089	-7.089483	0.970738

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	1.349275
O1	C15	1.422191
O2	C11	1.202107
O3	C23	1.367646
O3	C20	1.357953
N4	C17	1.148404
C5	C8	1.509151
C5	C9	1.510603
C5	C7	1.522428
C5	C6	1.490476
C6	C10	1.485512
C6	H29	1.088010
C6	C7	1.515365
C7	H30	1.083709
C7	C11	1.471092
C8	H32	1.091594
C8	H31	1.086561
C8	H33	1.091501
C9	H35	1.091066
C9	H34	1.089805
C9	H36	1.091833
C10	H37	1.086756
C10	C12	1.333973
C12	C14	1.499312
C12	C13	1.498202
C13	H38	1.093042
C13	H40	1.086840
C13	H39	1.092437
C14	H41	1.089218
C14	H42	1.092614
C14	H43	1.092815
C15	C17	1.464407
C15	C16	1.508293
C15	H44	1.094195
C16	C19	1.387129
C16	C18	1.389577
C18	H45	1.083677
C18	C20	1.387518
C19	H46	1.081619
C19	C21	1.387159
C20	C22	1.390297
C21	H47	1.081638
C21	C22	1.383195
C22	H48	1.082049
C23	C24	1.386602
C23	C25	1.389266
C24	C26	1.386494
C24	H49	1.082038
C25	C27	1.385916
C25	H50	1.082401
C26	C28	1.386623
C26	H51	1.081943
C27	C28	1.387342
C27	H52	1.081773
C28	H53	1.081365

Total SCF energy

	Value	Units
Total Energy	-1210.08323831	Eh
Nuclear Repulsion	2458.59147373	Eh
Electronic Energy	-3668.67471204	Eh
One Electron Energy	-6528.32086319	Eh
Two Electron Energy	2859.64615115	Eh
Potential Energy	-2414.85565063	Eh
Kinetic Energy	1204.77241232	Eh
Virial Ratio	2.00440816
Dispersion correction	-0.025531006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.91891	-22.44685	0.47206
y	25.58075	-25.09822	0.48253
z	-1.93936	1.03806	-0.90130
μ [Debye]			2.86223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08323831	Eh
Final Single Point Energy	-1210.10876932
Nuclear Repulsion	2458.59147373	Eh
Dispersion correction	-0.025531006	Eh

Report data

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