Cyphenothrin_RR_CONF692_gas

Title:	Cyphenothrin_RR_CONF692_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458539
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_CONF692_gas
O	-0.426251	1.468439	0.061519
O	-1.116409	3.540128	0.544461
O	-0.043742	-3.443336	-0.722121
N	-2.138043	0.708328	2.870595
C	1.572475	4.275932	-0.951893
C	1.713208	4.459370	0.519375
C	1.179397	3.144494	-0.011081
C	0.515723	5.059702	-1.690945
C	2.809744	4.015434	-1.777279
C	3.039680	4.514302	1.186064
C	-0.229346	2.794407	0.231099
C	3.323000	3.989352	2.379071
C	2.325840	3.241676	3.210269
C	4.689605	4.114592	2.981569
C	-1.733767	0.980035	0.298328
C	-1.885381	-0.355751	-0.384627
C	-1.955591	0.843447	1.744473
C	-0.906392	-1.328330	-0.241093
C	-3.025871	-0.615030	-1.130053
C	-1.065462	-2.558791	-0.860202
C	-3.177970	-1.851694	-1.738282
C	-2.203850	-2.827333	-1.614613
C	-0.293975	-4.786720	-0.790620
C	0.461824	-5.544133	-1.671232
C	-1.236358	-5.387477	0.034435
C	0.276092	-6.918102	-1.721584
C	-1.419135	-6.759301	-0.033118
C	-0.665831	-7.529528	-0.908564
H	0.943069	5.084436	0.965953
H	1.861163	2.301982	0.002798
H	-0.357411	5.276823	-1.080454
H	0.933069	6.012947	-2.020054
H	0.181944	4.523630	-2.581551
H	3.554740	3.430418	-1.238537
H	2.555172	3.471966	-2.688514
H	3.277632	4.956227	-2.074460
H	3.822206	5.055355	0.661542
H	1.321839	3.251137	2.792814
H	2.628035	2.198517	3.334507
H	2.268145	3.666251	4.214914
H	4.649647	4.646376	3.935234
H	5.115950	3.130584	3.192806
H	5.380210	4.646894	2.328508
H	-2.485023	1.678205	-0.082759
H	-0.015160	-1.143830	0.345091
H	-3.792484	0.141470	-1.239405
H	-4.062188	-2.056885	-2.326493
H	-2.328553	-3.783610	-2.105016
H	1.192362	-5.057503	-2.303996
H	-1.815745	-4.790225	0.727278
H	0.868473	-7.510627	-2.406198
H	-2.150558	-7.229177	0.610951
H	-0.810406	-8.600411	-0.952877

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	1.351192
O1	C15	1.415703
O2	C11	1.200490
O3	C20	1.358454
O3	C23	1.368207
N4	C17	1.148780
C5	C6	1.489324
C5	C8	1.509045
C5	C9	1.509952
C5	C7	1.523086
C6	H29	1.087775
C6	C10	1.485604
C6	C7	1.515004
C7	H30	1.083893
C7	C11	1.471655
C8	H33	1.091770
C8	H32	1.091406
C8	H31	1.087292
C9	H36	1.091937
C9	H35	1.091107
C9	H34	1.089727
C10	C12	1.333832
C10	H37	1.086374
C12	C14	1.498766
C12	C13	1.498078
C13	H39	1.093132
C13	H38	1.087371
C13	H40	1.092202
C14	H41	1.092643
C14	H43	1.089389
C14	H42	1.093006
C15	C17	1.469421
C15	C16	1.507892
C15	H44	1.094100
C16	C18	1.387419
C16	C19	1.386940
C18	H45	1.082565
C18	C20	1.386591
C19	H46	1.082564
C19	C21	1.386512
C20	C22	1.391825
C21	C22	1.384224
C21	H47	1.081636
C22	H48	1.081902
C23	C25	1.389140
C23	C24	1.385779
C24	H49	1.082074
C24	C26	1.387380
C25	C27	1.385594
C25	H50	1.082788
C26	H51	1.081988
C26	C28	1.386385
C27	H52	1.081937
C27	C28	1.388208
C28	H53	1.081506

Total SCF energy

	Value	Units
Total Energy	-1210.08243729	Eh
Nuclear Repulsion	2398.94854294	Eh
Electronic Energy	-3609.03098023	Eh
One Electron Energy	-6408.96647262	Eh
Two Electron Energy	2799.93549239	Eh
Potential Energy	-2414.85150806	Eh
Kinetic Energy	1204.76907077	Eh
Virial Ratio	2.00441028
Dispersion correction	-0.024450778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.73943	-21.11042	0.62901
y	22.01000	-22.71137	-0.70137
z	-0.16513	-1.38907	-1.55420
μ [Debye]			4.61959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08243729	Eh
Final Single Point Energy	-1210.10688807
Nuclear Repulsion	2398.94854294	Eh
Dispersion correction	-0.024450778	Eh

Report data

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