Cyphenothrin_RR_CONF146_gas

Title:	Cyphenothrin_RR_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420814
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_CONF146_gas
O	-0.694438	0.949919	1.248209
O	-0.922551	2.514199	-0.334151
O	-1.918277	-3.401364	-1.261976
N	-2.718799	-0.218923	3.595602
C	2.036768	1.678317	-0.980824
C	2.027114	2.969799	-0.236378
C	1.262342	1.790121	0.325694
C	1.308904	1.577624	-2.298537
C	3.272342	0.813286	-0.918373
C	3.238236	3.471159	0.464147
C	-0.208962	1.822943	0.340850
C	3.263426	4.028408	1.675628
C	2.042484	4.239210	2.516830
C	4.548495	4.495696	2.288901
C	-2.105506	0.798689	1.268187
C	-2.580176	-0.089535	0.143223
C	-2.429237	0.223118	2.575989
C	-2.006908	-1.344299	-0.017680
C	-3.562124	0.353874	-0.727755
C	-2.422168	-2.152757	-1.065321
C	-3.985999	-0.473981	-1.756522
C	-3.415834	-1.722061	-1.935599
C	-0.587715	-3.632323	-1.051623
C	0.391078	-2.775666	-1.541324
C	-0.237327	-4.789894	-0.374031
C	1.726303	-3.088981	-1.343140
C	1.103044	-5.093612	-0.188705
C	2.089452	-4.244285	-0.666004
H	1.388276	3.734374	-0.673090
H	1.710418	1.278607	1.169835
H	0.441751	2.229857	-2.360161
H	1.986450	1.846984	-3.110600
H	0.972256	0.554382	-2.479113
H	3.984455	1.104554	-1.693147
H	3.781647	0.880677	0.042557
H	3.012662	-0.233640	-1.082595
H	4.174534	3.385454	-0.080293
H	1.955404	5.289897	2.803498
H	1.121017	3.959128	2.012398
H	2.105662	3.669912	3.447704
H	5.404280	4.308127	1.641771
H	4.515932	5.566661	2.503115
H	4.731356	3.994093	3.242457
H	-2.601905	1.772159	1.200685
H	-1.243232	-1.690523	0.668711
H	-3.987044	1.342025	-0.611436
H	-4.752918	-0.134817	-2.439528
H	-3.731934	-2.367154	-2.744542
H	0.115541	-1.875830	-2.077029
H	-1.013127	-5.445219	-0.000941
H	2.489000	-2.426285	-1.730844
H	1.374353	-5.997690	0.339874
H	3.133703	-4.481668	-0.515491

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	1.419289
O1	C11	1.349503
O2	C11	1.201112
O3	C20	1.360735
O3	C23	1.366743
N4	C17	1.148415
C5	C9	1.509577
C5	C8	1.508739
C5	C7	1.522900
C5	C6	1.490711
C6	C10	1.486241
C6	H29	1.087845
C6	C7	1.514081
C7	H30	1.083971
C7	C11	1.471748
C8	H32	1.091361
C8	H31	1.086812
C8	H33	1.092229
C9	H35	1.089642
C9	H34	1.091887
C9	H36	1.091080
C10	C12	1.333734
C10	H37	1.086469
C12	C14	1.498621
C12	C13	1.497584
C13	H39	1.087198
C13	H40	1.092986
C13	H38	1.092568
C14	H42	1.092664
C14	H43	1.092846
C14	H41	1.089187
C15	C16	1.509900
C15	H44	1.094812
C15	C17	1.465070
C16	C19	1.385437
C16	C18	1.388870
C18	C20	1.386938
C18	H45	1.083607
C19	H46	1.081910
C19	C21	1.386858
C20	C22	1.389336
C21	C22	1.383785
C21	H47	1.081524
C22	H48	1.081875
C23	C25	1.386316
C23	C24	1.389858
C24	H49	1.082869
C24	C26	1.385738
C25	C27	1.386789
C25	H50	1.081902
C26	H51	1.082214
C26	C28	1.387486
C27	C28	1.386424
C27	H52	1.081832
C28	H53	1.081418

Total SCF energy

	Value	Units
Total Energy	-1210.08172169	Eh
Nuclear Repulsion	2539.36038982	Eh
Electronic Energy	-3749.44211150	Eh
One Electron Energy	-6689.46225539	Eh
Two Electron Energy	2940.02014388	Eh
Potential Energy	-2414.86189568	Eh
Kinetic Energy	1204.78017400	Eh
Virial Ratio	2.00440043
Dispersion correction	-0.027743588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.45968	-28.27829	1.18139
y	18.72245	-18.38035	0.34210
z	-2.36688	1.35055	-1.01633
μ [Debye]			4.05545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08172169	Eh
Final Single Point Energy	-1210.10946528
Nuclear Repulsion	2539.36038982	Eh
Dispersion correction	-0.027743588	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License