Cyphenothrin_RR_CONF122_gas

Title:	Cyphenothrin_RR_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458357
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_CONF122_gas
O	-1.164851	1.926017	-0.694242
O	0.566420	0.524047	-0.897344
O	-1.887253	-3.738720	0.347751
N	-4.202786	2.129704	-1.989069
C	1.564300	2.293741	1.523511
C	2.352660	2.595594	0.286897
C	0.849828	2.624928	0.218599
C	1.553858	0.882930	2.060157
C	1.458018	3.344637	2.600766
C	3.115207	3.858527	0.104278
C	0.123753	1.572310	-0.513618
C	4.276861	4.139616	0.695290
C	4.958181	3.208966	1.651214
C	4.999140	5.425376	0.429615
C	-2.015394	0.920224	-1.227968
C	-2.317029	-0.142001	-0.197008
C	-3.234629	1.614555	-1.648420
C	-1.957817	-1.456397	-0.448509
C	-2.907511	0.214461	1.008358
C	-2.182944	-2.425645	0.521624
C	-3.137759	-0.762587	1.962569
C	-2.772945	-2.078149	1.729802
C	-0.900537	-4.138822	-0.509490
C	-1.178230	-5.225348	-1.325249
C	0.353179	-3.540109	-0.530247
C	-0.191589	-5.720595	-2.163756
C	1.326394	-4.039252	-1.381844
C	1.062030	-5.129015	-2.198987
H	2.789873	1.720058	-0.187810
H	0.373340	3.599332	0.197480
H	0.604143	0.653774	2.547582
H	1.723204	0.134182	1.289875
H	2.341384	0.771112	2.808390
H	2.308479	3.280934	3.282670
H	1.441336	4.355856	2.196844
H	0.549836	3.198462	3.188038
H	2.696718	4.586086	-0.584759
H	5.111304	3.691450	2.619617
H	4.400899	2.289227	1.818186
H	5.950168	2.936565	1.282236
H	4.453753	6.067821	-0.260532
H	5.159364	5.983925	1.355186
H	5.988147	5.238826	0.003825
H	-1.566680	0.461878	-2.115536
H	-1.488798	-1.715224	-1.388983
H	-3.189894	1.241627	1.200474
H	-3.602367	-0.498523	2.903030
H	-2.945528	-2.842434	2.475865
H	-2.159904	-5.679257	-1.293236
H	0.570735	-2.689739	0.103422
H	-0.409371	-6.570491	-2.796954
H	2.301115	-3.570425	-1.400109
H	1.828272	-5.514104	-2.857977

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	1.348419
O1	C15	1.421234
O2	C11	1.200856
O3	C23	1.366950
O3	C20	1.357141
N4	C17	1.148368
C5	C6	1.497278
C5	C8	1.509465
C5	C7	1.524123
C5	C9	1.508694
C6	H29	1.087688
C6	C7	1.504669
C6	C10	1.486549
C7	C11	1.473544
C7	H30	1.084873
C8	H32	1.087491
C8	H31	1.091812
C8	H33	1.092041
C9	H34	1.091941
C9	H35	1.089034
C9	H36	1.091352
C10	C12	1.333322
C10	H37	1.085931
C12	C14	1.498482
C12	C13	1.498031
C13	H40	1.092879
C13	H38	1.092722
C13	H39	1.088284
C14	H42	1.092854
C14	H41	1.089259
C14	H43	1.092810
C15	H44	1.095081
C15	C17	1.464722
C15	C16	1.510690
C16	C19	1.388755
C16	C18	1.385613
C18	C20	1.389706
C18	H45	1.082341
C19	H46	1.082460
C19	C21	1.384975
C20	C22	1.388722
C21	H47	1.081692
C21	C22	1.384909
C22	H48	1.081909
C23	C24	1.386764
C23	C25	1.389493
C24	H49	1.082008
C24	C26	1.386299
C25	H50	1.082588
C25	C27	1.386185
C26	H51	1.081985
C26	C28	1.386639
C27	C28	1.387514
C27	H52	1.081764
C28	H53	1.081521

Total SCF energy

	Value	Units
Total Energy	-1210.08220479	Eh
Nuclear Repulsion	2487.02537271	Eh
Electronic Energy	-3697.10757750	Eh
One Electron Energy	-6584.95075225	Eh
Two Electron Energy	2887.84317475	Eh
Potential Energy	-2414.85568963	Eh
Kinetic Energy	1204.77348483	Eh
Virial Ratio	2.00440641
Dispersion correction	-0.026984283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.03568	-31.38916	1.64653
y	19.38230	-19.50554	-0.12324
z	15.30951	-14.35543	0.95408
μ [Debye]			4.84711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08220479	Eh
Final Single Point Energy	-1210.10918908
Nuclear Repulsion	2487.02537271	Eh
Dispersion correction	-0.026984283	Eh

Report data

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