Cyphenothrin_RR_CONF752_gas

Title:	Cyphenothrin_RR_CONF752_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420628
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_CONF752_gas
O	-0.486578	1.483042	0.160369
O	-1.182186	3.465637	0.923466
O	-0.037563	-3.457326	-0.684857
N	-1.735565	0.487966	3.137197
C	1.227285	4.513231	-0.822042
C	1.613417	4.487293	0.616457
C	1.015733	3.243312	-0.009541
C	0.054050	5.357064	-1.255579
C	2.314914	4.419229	-1.865978
C	3.036182	4.508708	1.043374
C	-0.322589	2.800161	0.413806
C	3.575493	3.766898	2.011852
C	2.808202	2.767058	2.821113
C	5.026133	3.892422	2.367857
C	-1.720548	0.907140	0.552772
C	-1.886987	-0.396133	-0.184940
C	-1.725288	0.687969	2.005904
C	-0.905335	-1.372737	-0.093512
C	-3.025050	-0.616845	-0.945277
C	-1.060326	-2.568444	-0.776610
C	-3.172658	-1.819123	-1.620837
C	-2.196920	-2.797720	-1.547132
C	-0.284552	-4.797425	-0.799203
C	-1.244821	-5.426400	-0.016928
C	0.496215	-5.525546	-1.682710
C	-1.420728	-6.795918	-0.131396
C	0.317127	-6.897582	-1.779511
C	-0.643040	-7.536896	-1.010465
H	0.923013	5.011411	1.273847
H	1.703831	2.436730	-0.234281
H	0.402315	6.360256	-1.508265
H	-0.419373	4.941577	-2.147198
H	-0.706609	5.456468	-0.485209
H	1.923253	3.992395	-2.790507
H	2.708331	5.410410	-2.100749
H	3.151049	3.800860	-1.540116
H	3.674512	5.222672	0.529924
H	3.208712	1.760506	2.677074
H	2.903368	2.985767	3.887079
H	1.746992	2.743571	2.586819
H	5.541104	4.623533	1.745963
H	5.148884	4.191799	3.411473
H	5.540080	2.934218	2.257792
H	-2.554465	1.576354	0.320458
H	-0.016182	-1.216871	0.504524
H	-3.792410	0.143455	-1.015288
H	-4.055116	-1.994097	-2.221289
H	-2.318512	-3.726836	-2.088038
H	-1.843476	-4.853594	0.680055
H	1.241058	-5.017838	-2.281302
H	-2.166483	-7.287212	0.479371
H	0.929404	-7.466568	-2.466453
H	-0.782573	-8.606252	-1.091242

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	1.417154
O1	C11	1.351268
O2	C11	1.200633
O3	C23	1.367459
O3	C20	1.358151
N4	C17	1.148882
C5	C8	1.508804
C5	C9	1.510489
C5	C6	1.489648
C5	C7	1.522369
C6	C10	1.485590
C6	H29	1.087897
C6	C7	1.515450
C7	H30	1.083772
C7	C11	1.471975
C8	H31	1.091574
C8	H33	1.087177
C8	H32	1.091670
C9	H34	1.091027
C9	H35	1.091941
C9	H36	1.089811
C10	H37	1.086665
C10	C12	1.333825
C12	C14	1.498950
C12	C13	1.497771
C13	H38	1.092841
C13	H39	1.092325
C13	H40	1.087020
C14	H41	1.089252
C14	H42	1.092625
C14	H43	1.092891
C15	H44	1.094182
C15	C17	1.469575
C15	C16	1.506798
C16	C18	1.387716
C16	C19	1.386367
C18	H45	1.082836
C18	C20	1.385771
C19	H46	1.082497
C19	C21	1.386954
C20	C22	1.392163
C21	C22	1.383889
C21	H47	1.081615
C22	H48	1.081952
C23	C24	1.389129
C23	C25	1.385764
C24	C26	1.385506
C24	H49	1.082719
C25	H50	1.082068
C25	C27	1.387056
C26	H51	1.081923
C26	C28	1.388024
C27	H52	1.081905
C27	C28	1.386389
C28	H53	1.081442

Total SCF energy

	Value	Units
Total Energy	-1210.08239062	Eh
Nuclear Repulsion	2401.31459775	Eh
Electronic Energy	-3611.39698837	Eh
One Electron Energy	-6413.70172467	Eh
Two Electron Energy	2802.30473630	Eh
Potential Energy	-2414.85610979	Eh
Kinetic Energy	1204.77371916	Eh
Virial Ratio	2.00440636
Dispersion correction	-0.024520414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.11653	-20.67362	0.44291
y	22.50991	-23.09699	-0.58708
z	-2.50446	0.78877	-1.71568
μ [Debye]			4.74466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08239062	Eh
Final Single Point Energy	-1210.10691104
Nuclear Repulsion	2401.31459775	Eh
Dispersion correction	-0.024520414	Eh

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