Cyphenothrin_RR_CONF209_gas

Title:	Cyphenothrin_RR_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420788
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_CONF209_gas
O	-1.268135	1.839252	1.091530
O	-0.462698	2.197854	-0.964411
O	-1.040533	-3.128452	0.537525
N	-4.284889	1.577786	2.438332
C	2.206073	1.437442	0.592766
C	2.186925	2.884649	0.200487
C	0.999502	2.298188	0.932377
C	2.111330	0.397260	-0.497545
C	3.045461	0.985310	1.763603
C	3.009833	3.915585	0.857942
C	-0.277303	2.124927	0.218315
C	3.616191	4.925410	0.231706
C	3.537151	5.128955	-1.259744
C	4.420047	5.936812	0.989752
C	-2.514900	1.492600	0.518101
C	-2.499899	0.115251	-0.107173
C	-3.489342	1.544733	1.610855
C	-1.765493	-0.904388	0.480584
C	-3.228790	-0.122060	-1.261293
C	-1.758502	-2.164048	-0.098638
C	-3.230688	-1.390690	-1.819714
C	-2.499763	-2.417632	-1.247671
C	-0.387587	-4.083774	-0.188664
C	0.351218	-3.770223	-1.323406
C	-0.440706	-5.387562	0.280266
C	1.029237	-4.778468	-1.990501
C	0.250134	-6.384099	-0.391938
C	0.982400	-6.086919	-1.531441
H	2.001603	3.048126	-0.855981
H	0.895335	2.545293	1.983282
H	1.553513	0.741199	-1.365592
H	3.114152	0.127537	-0.833230
H	1.633246	-0.512705	-0.127428
H	2.670138	0.039491	2.157642
H	4.079816	0.829472	1.452660
H	3.053787	1.699558	2.585484
H	3.112463	3.847830	1.936416
H	3.927700	4.271931	-1.810610
H	2.510712	5.288088	-1.595147
H	4.113739	5.999612	-1.570531
H	5.455551	5.956756	0.640465
H	4.022207	6.943846	0.840246
H	4.430803	5.737215	2.060598
H	-2.815256	2.228885	-0.235510
H	-1.191281	-0.736705	1.383198
H	-3.788076	0.678461	-1.727990
H	-3.803854	-1.583061	-2.716498
H	-2.505659	-3.403820	-1.692838
H	0.399314	-2.750094	-1.683462
H	-1.017638	-5.612101	1.167654
H	1.604035	-4.534126	-2.874027
H	0.207455	-7.400623	-0.024000
H	1.515715	-6.867801	-2.056164

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	1.415419
O1	C11	1.351245
O2	C11	1.199388
O3	C20	1.360242
O3	C23	1.366137
N4	C17	1.148349
C5	C6	1.499552
C5	C9	1.509919
C5	C7	1.520537
C5	C8	1.509878
C6	H29	1.084986
C6	C10	1.473857
C6	C7	1.513133
C7	H30	1.084580
C7	C11	1.473138
C8	H33	1.092514
C8	H32	1.091369
C8	H31	1.087639
C9	H36	1.088902
C9	H35	1.091266
C9	H34	1.091196
C10	H37	1.085463
C10	C12	1.334012
C12	C13	1.507349
C12	C14	1.497916
C13	H39	1.091511
C13	H40	1.089535
C13	H38	1.091088
C14	H41	1.093009
C14	H42	1.093044
C14	H43	1.089342
C15	C17	1.465048
C15	C16	1.512707
C15	H44	1.095563
C16	C18	1.387254
C16	C19	1.385493
C18	H45	1.082843
C18	C20	1.386467
C19	H46	1.082331
C19	C21	1.386095
C20	C22	1.390701
C21	C22	1.384231
C21	H47	1.081549
C22	H48	1.082024
C23	C25	1.386571
C23	C24	1.389887
C24	H49	1.082874
C24	C26	1.386104
C25	C27	1.386436
C25	H50	1.082001
C26	C28	1.387434
C26	H51	1.081995
C27	C28	1.386722
C27	H52	1.081906
C28	H53	1.081451

Total SCF energy

	Value	Units
Total Energy	-1210.08120797	Eh
Nuclear Repulsion	2469.87423181	Eh
Electronic Energy	-3679.95543979	Eh
One Electron Energy	-6550.55329137	Eh
Two Electron Energy	2870.59785158	Eh
Potential Energy	-2414.85124871	Eh
Kinetic Energy	1204.77004074	Eh
Virial Ratio	2.00440845
Dispersion correction	-0.025889148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.00287	-31.48608	1.51679
y	15.47453	-15.93201	-0.45748
z	-4.83553	3.72821	-1.10732
μ [Debye]			4.91304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08120797	Eh
Final Single Point Energy	-1210.10709712
Nuclear Repulsion	2469.87423181	Eh
Dispersion correction	-0.025889148	Eh

Report data

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