Tetramethrin_RR_CONF59_gas

Title:	Tetramethrin_RR_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408166
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF59_gas
O	-0.431298	1.412192	0.598695
O	-1.551831	2.525550	-0.994111
O	1.448979	0.208234	-1.821408
O	2.668461	1.372154	2.404560
N	1.833308	1.118691	0.264420
C	-4.064626	1.164672	0.276881
C	-3.605488	0.340781	-0.877131
C	-2.608440	0.737462	0.195224
C	-4.464694	2.600320	0.040675
C	-4.862322	0.498544	1.373355
C	-4.003053	-1.081928	-1.036664
C	-1.517500	1.666440	-0.154963
C	-3.195161	-2.084497	-1.385207
C	0.780099	2.077064	0.282183
C	-3.712758	-3.485460	-1.518392
C	-1.733806	-1.918972	-1.671036
C	3.137171	-0.682322	-0.331189
C	3.493740	-0.339271	0.906253
C	3.732550	-1.794587	-1.113447
C	4.562509	-0.996110	1.699773
C	4.550702	-2.692202	-0.182774
C	5.412273	-1.876816	0.781611
C	2.046183	0.223496	-0.781010
C	2.653395	0.807101	1.347037
H	-3.487477	0.898014	-1.803986
H	-2.321667	-0.046205	0.886637
H	-3.916857	3.064064	-0.774918
H	-5.527872	2.646240	-0.201998
H	-4.306962	3.202667	0.937054
H	-4.557100	-0.534165	1.542304
H	-4.745783	1.039128	2.314059
H	-5.926224	0.493597	1.126689
H	-5.054157	-1.304470	-0.873250
H	0.998120	2.814074	1.054246
H	0.711336	2.570636	-0.685944
H	-3.567649	-3.863100	-2.533395
H	-3.173448	-4.165550	-0.854155
H	-4.773591	-3.557302	-1.281690
H	-1.400589	-0.884889	-1.658021
H	-1.131299	-2.476507	-0.948689
H	-1.490197	-2.327251	-2.654572
H	2.949520	-2.360889	-1.622715
H	4.362701	-1.382119	-1.908141
H	5.175001	-0.246026	2.205102
H	4.107231	-1.591413	2.497885
H	3.870926	-3.328736	0.391031
H	5.177896	-3.362022	-0.772710
H	6.095296	-1.243579	0.207799
H	6.036485	-2.541082	1.381000

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	C14	1.417645
O1	C12	1.346283
O2	C12	1.201423
O3	C23	1.199714
O4	C24	1.199111
N5	C23	1.392700
N5	C14	1.424094
N5	C24	1.393446
C6	C9	1.508951
C6	C8	1.519755
C6	C10	1.510729
C6	C7	1.490419
C7	C11	1.485803
C7	H25	1.087886
C7	C8	1.517038
C8	C12	1.475053
C8	H26	1.083709
C9	H29	1.091420
C9	H27	1.086451
C9	H28	1.091488
C10	H32	1.092134
C10	H31	1.091209
C10	H30	1.090042
C11	H33	1.086761
C11	C13	1.333910
C13	C16	1.498217
C13	C15	1.499447
C14	H35	1.088858
C14	H34	1.089403
C15	H38	1.089291
C15	H36	1.092657
C15	H37	1.092972
C16	H39	1.086522
C16	H41	1.092419
C16	H40	1.093456
C17	C23	1.487649
C17	C18	1.332700
C17	C19	1.484432
C18	C24	1.488166
C18	C20	1.484378
C19	H43	1.094878
C19	H42	1.092331
C19	C21	1.530110
C20	C22	1.529955
C20	H45	1.094827
C20	H44	1.092305
C21	H47	1.090897
C21	H46	1.093857
C21	C22	1.528790
C22	H48	1.093970
C22	H49	1.090943

Total SCF energy

	Value	Units
Total Energy	-1094.85451709	Eh
Nuclear Repulsion	2103.82614820	Eh
Electronic Energy	-3198.68066530	Eh
One Electron Energy	-5669.52864836	Eh
Two Electron Energy	2470.84798306	Eh
Potential Energy	-2184.94756772	Eh
Kinetic Energy	1090.09305062	Eh
Virial Ratio	2.00436794
Dispersion correction	-0.023716706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.08301	15.94992	0.86691
y	-17.48389	16.02971	-1.45419
z	-2.13305	2.41767	0.28462
μ [Debye]			4.36361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85451709	Eh
Final Single Point Energy	-1094.8782338
Nuclear Repulsion	2103.8261482	Eh
Dispersion correction	-0.023716706	Eh

Report data

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