Cyphenothrin_RS_CONF65_gas

Title:	Cyphenothrin_RS_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458963
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF65_gas
O	-1.689151	2.968227	2.520482
O	-1.365546	-1.055101	-1.037927
O	-2.316289	-0.844669	0.975242
O	3.747554	-0.554128	-0.099131
N	-0.322571	-3.648460	-2.812572
C	-2.580863	2.103104	0.389864
C	-3.777746	1.590077	-0.331069
C	-2.422061	0.957664	-0.601570
C	-2.365842	1.913294	1.859677
C	-1.044261	1.705160	2.453799
C	-4.862434	0.828235	0.390566
C	-4.310142	2.437042	-1.463605
C	-2.062797	-0.378876	-0.103367
C	-0.940304	0.958414	3.757402
C	0.194738	1.644379	1.599434
C	-0.817590	-2.301227	-0.629438
C	0.438419	-2.103374	0.184308
C	-0.544812	-3.041219	-1.863388
C	1.508690	-1.417405	-0.381287
C	0.502243	-2.565460	1.487255
C	2.652539	-1.201187	0.372321
C	1.658435	-2.353101	2.227220
C	2.729261	-1.673075	1.680440
C	3.629202	0.220056	-1.225437
C	3.033476	1.470558	-1.143385
C	4.143564	-0.246903	-2.423512
C	2.962288	2.262812	-2.278386
C	4.067882	0.555946	-3.553192
C	3.476844	1.808324	-3.484893
H	-2.180419	3.044119	0.025746
H	-1.973074	1.205766	-1.555925
H	-3.219410	1.519281	2.409522
H	-5.412747	0.202488	-0.313898
H	-4.498176	0.182658	1.184406
H	-5.573573	1.530617	0.828973
H	-5.029871	3.166993	-1.089266
H	-4.815738	1.820505	-2.208664
H	-3.516848	2.987378	-1.970995
H	-0.110734	1.335637	4.358254
H	-0.765467	-0.100962	3.567975
H	-1.851861	1.052652	4.346738
H	0.071005	2.151343	0.643260
H	0.470704	0.607862	1.401447
H	1.033374	2.110910	2.120813
H	-1.546753	-2.875424	-0.049229
H	1.446440	-1.061260	-1.402493
H	-0.342984	-3.077509	1.927314
H	1.719442	-2.711964	3.245829
H	3.629474	-1.499193	2.254978
H	2.640460	1.821047	-0.197220
H	4.602194	-1.225963	-2.466980
H	2.506259	3.242064	-2.217903
H	4.469778	0.195782	-4.490762
H	3.420806	2.430822	-4.367616

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	C9	1.416848
O1	C10	1.419742
O2	C16	1.421249
O2	C13	1.347903
O3	C13	1.201923
O4	C24	1.371836
O4	C21	1.356470
N5	C18	1.148513
C6	H30	1.085563
C6	C9	1.497535
C6	C7	1.488446
C6	C8	1.523218
C7	C12	1.511103
C7	C8	1.520197
C7	C11	1.509208
C8	C13	1.470924
C8	H31	1.083484
C9	C10	1.463857
C9	H32	1.089107
C10	C14	1.505927
C10	C15	1.506238
C11	H34	1.086110
C11	H33	1.091180
C11	H35	1.091449
C12	H36	1.091315
C12	H37	1.091264
C12	H38	1.090701
C14	H41	1.089557
C14	H40	1.090288
C14	H39	1.091562
C15	H44	1.092153
C15	H43	1.090745
C15	H42	1.089308
C16	H45	1.094543
C16	C18	1.464455
C16	C17	1.509598
C17	C20	1.383932
C17	C19	1.391377
C19	H46	1.083317
C19	C21	1.386746
C20	C22	1.389037
C20	H47	1.081783
C21	C23	1.392745
C22	H48	1.081697
C22	C23	1.381330
C23	H49	1.081995
C24	C25	1.387580
C24	C26	1.384920
C25	H50	1.082835
C25	C27	1.385988
C26	H51	1.082030
C26	C28	1.387974
C27	H52	1.081922
C27	C29	1.388159
C28	C29	1.386521
C28	H53	1.081793
C29	H54	1.081593

Total SCF energy

	Value	Units
Total Energy	-1285.30229706	Eh
Nuclear Repulsion	2807.19831006	Eh
Electronic Energy	-4092.50060712	Eh
One Electron Energy	-7327.95060723	Eh
Two Electron Energy	3235.45000011	Eh
Potential Energy	-2565.05138272	Eh
Kinetic Energy	1279.74908566	Eh
Virial Ratio	2.00433930
Dispersion correction	-0.032035996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.00891	14.85753	-0.15138
y	16.11952	-15.46941	0.65011
z	7.59376	-7.40298	0.19078
μ [Debye]			1.76459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30229706	Eh
Final Single Point Energy	-1285.33433306
Nuclear Repulsion	2807.19831006	Eh
Dispersion correction	-0.032035996	Eh

Report data

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