Cyphenothrin_RR_CONF442_gas

Title:	Cyphenothrin_RR_CONF442_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458476
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_CONF442_gas
O	-1.058983	1.817573	0.569571
O	-1.684791	3.014545	-1.213315
O	-0.618469	-3.260163	-0.736746
N	-2.763476	0.455682	3.051233
C	1.533315	3.449438	0.553088
C	1.723118	2.142165	-0.135664
C	0.589938	3.061071	-0.572199
C	1.077165	3.471435	1.992641
C	2.464376	4.592262	0.219724
C	2.846589	1.862129	-1.064652
C	-0.822857	2.664284	-0.454852
C	2.792255	0.995409	-2.077787
C	1.562447	0.214410	-2.430922
C	3.980630	0.749085	-2.957171
C	-2.322833	1.166423	0.575755
C	-2.296645	-0.020296	-0.356730
C	-2.559218	0.769971	1.965513
C	-1.483162	-1.107780	-0.048374
C	-3.007197	0.018998	-1.544036
C	-1.390939	-2.163999	-0.941626
C	-2.907373	-1.047458	-2.428732
C	-2.106091	-2.133590	-2.137157
C	0.030458	-3.411137	0.462244
C	-0.653150	-3.913368	1.559094
C	1.375831	-3.091500	0.546055
C	0.026792	-4.104110	2.751748
C	2.047558	-3.291366	1.743405
C	1.376282	-3.795524	2.847176
H	1.389729	1.284921	0.442819
H	0.755459	3.597437	-1.499177
H	0.459898	4.348842	2.193675
H	0.511157	2.589856	2.280697
H	1.948260	3.527892	2.647698
H	1.990789	5.548375	0.447340
H	3.379344	4.527716	0.811882
H	2.749871	4.608579	-0.831837
H	3.779868	2.386949	-0.882896
H	1.783640	-0.854212	-2.492288
H	0.746797	0.340737	-1.722117
H	1.190717	0.506736	-3.416240
H	4.285843	-0.299520	-2.920839
H	3.747243	0.967744	-4.002023
H	4.837087	1.357576	-2.669818
H	-3.119004	1.856953	0.281976
H	-0.932698	-1.125149	0.884488
H	-3.617529	0.877688	-1.787874
H	-3.457055	-1.026629	-3.360042
H	-2.024420	-2.964791	-2.825134
H	-1.704793	-4.155301	1.475949
H	1.890823	-2.698308	-0.320989
H	-0.502181	-4.496364	3.609914
H	3.099448	-3.048295	1.812480
H	1.902423	-3.948501	3.779638

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	1.421742
O1	C11	1.349858
O2	C11	1.200366
O3	C20	1.356562
O3	C23	1.371669
N4	C17	1.148602
C5	C9	1.511308
C5	C8	1.510255
C5	C6	1.489754
C5	C7	1.518901
C6	H29	1.086581
C6	C10	1.484462
C6	C7	1.522842
C7	C11	1.472141
C7	H30	1.083685
C8	H33	1.091372
C8	H31	1.091456
C8	H32	1.086519
C9	H34	1.090984
C9	H35	1.091780
C9	H36	1.089750
C10	H37	1.086039
C10	C12	1.334391
C12	C13	1.499030
C12	C14	1.498742
C13	H39	1.087956
C13	H40	1.092927
C13	H38	1.092998
C14	H42	1.092702
C14	H41	1.092725
C14	H43	1.089198
C15	C16	1.509475
C15	C17	1.464404
C15	H44	1.094087
C16	C19	1.384241
C16	C18	1.392645
C18	H45	1.083302
C18	C20	1.386363
C19	H46	1.081347
C19	C21	1.389237
C20	C22	1.393435
C21	H47	1.081630
C21	C22	1.380852
C22	H48	1.082071
C23	C24	1.386591
C23	C25	1.385359
C24	H49	1.082311
C24	C26	1.386047
C25	H50	1.082396
C25	C27	1.387375
C26	H51	1.081723
C26	C28	1.387608
C27	H52	1.081817
C27	C28	1.386758
C28	H53	1.081532

Total SCF energy

	Value	Units
Total Energy	-1210.07939449	Eh
Nuclear Repulsion	2594.15645854	Eh
Electronic Energy	-3804.23585304	Eh
One Electron Energy	-6799.24319256	Eh
Two Electron Energy	2995.00733952	Eh
Potential Energy	-2414.85153936	Eh
Kinetic Energy	1204.77214487	Eh
Virial Ratio	2.00440519
Dispersion correction	-0.029429086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.76657	-23.62052	1.14605
y	12.24774	-12.44742	-0.19968
z	-6.89818	6.20965	-0.68853
μ [Debye]			3.43602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07939449	Eh
Final Single Point Energy	-1210.10882358
Nuclear Repulsion	2594.15645854	Eh
Dispersion correction	-0.029429086	Eh

Report data

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