Tetramethrin_RS_CONF197_gas

Title:	Tetramethrin_RS_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414756
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_RS_CONF197_gas
O	0.610231	-1.242740	-0.518705
O	1.983526	-1.070214	1.244558
O	-2.288665	-3.022662	-1.707730
O	-1.603881	0.178898	1.450583
N	-1.614462	-1.602574	-0.015534
C	3.872105	0.493105	-0.638185
C	2.906735	1.531407	-0.161752
C	2.384132	0.222949	-0.736358
C	4.561363	0.748019	-1.958580
C	4.741148	-0.243506	0.349988
C	2.729837	1.891403	1.269457
C	1.683425	-0.747730	0.128113
C	3.574702	2.663336	1.953412
C	-0.287127	-2.070999	0.201763
C	3.310120	3.033396	3.381141
C	4.838136	3.224958	1.374402
C	-3.666590	-1.175897	-0.965012
C	-3.468892	-0.239139	-0.037338
C	-4.880585	-1.296601	-1.811050
C	-4.419346	0.852760	0.289494
C	-5.993104	-0.413419	-1.241576
C	-5.472726	0.959848	-0.815223
C	-2.479503	-2.073376	-1.000217
C	-2.140943	-0.465974	0.593879
H	2.758987	2.364306	-0.846044
H	1.961072	0.292669	-1.731488
H	4.867402	-0.187932	-2.429037
H	3.918597	1.278950	-2.662479
H	5.458554	1.352870	-1.810267
H	4.289208	-0.341578	1.331344
H	4.977788	-1.243725	-0.017032
H	5.684048	0.294582	0.468044
H	1.835750	1.535803	1.769945
H	-0.058152	-2.059236	1.266048
H	-0.215318	-3.089431	-0.177981
H	3.234698	4.117740	3.499564
H	2.388818	2.588660	3.754767
H	4.128147	2.705958	4.027621
H	4.995312	2.936550	0.336674
H	4.833765	4.317481	1.421874
H	5.708180	2.894556	1.948159
H	-4.636275	-1.001816	-2.836794
H	-5.198412	-2.339810	-1.872754
H	-4.889867	0.646992	1.256512
H	-3.883072	1.795790	0.417516
H	-6.788992	-0.300456	-1.979399
H	-6.441091	-0.912707	-0.377321
H	-6.299890	1.585925	-0.477436
H	-5.034922	1.465626	-1.680799

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	C12	1.347276
O1	C14	1.417864
O2	C12	1.200211
O3	C23	1.199224
O4	C24	1.199265
N5	C14	1.424240
N5	C23	1.392678
N5	C24	1.392992
C6	C7	1.495660
C6	C10	1.508084
C6	C9	1.511126
C6	C8	1.515482
C7	H25	1.088028
C7	C11	1.486354
C7	C8	1.521627
C8	H26	1.083570
C8	C12	1.476658
C9	H29	1.092151
C9	H27	1.091327
C9	H28	1.091105
C10	H32	1.092033
C10	H31	1.091394
C10	H30	1.084863
C11	H33	1.084588
C11	C13	1.333219
C13	C15	1.498452
C13	C16	1.498979
C14	H34	1.088701
C14	H35	1.089296
C15	H38	1.092850
C15	H36	1.093396
C15	H37	1.089121
C16	H41	1.093316
C16	H40	1.093563
C16	H39	1.088468
C17	C23	1.488584
C17	C19	1.484632
C17	C18	1.333109
C18	C24	1.487729
C18	C20	1.484057
C19	H42	1.094868
C19	H43	1.092294
C19	C21	1.530363
C20	H45	1.092376
C20	H44	1.094922
C20	C22	1.530189
C21	C22	1.529193
C21	H46	1.091138
C21	H47	1.094037
C22	H49	1.093940
C22	H48	1.090996

Total SCF energy

	Value	Units
Total Energy	-1094.85131480	Eh
Nuclear Repulsion	2079.39780194	Eh
Electronic Energy	-3174.24911674	Eh
One Electron Energy	-5620.91178383	Eh
Two Electron Energy	2446.66266709	Eh
Potential Energy	-2184.94065457	Eh
Kinetic Energy	1090.08933977	Eh
Virial Ratio	2.00436843
Dispersion correction	-0.023448772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.77113	-17.79568	-1.02455
y	19.42361	-18.58608	0.83754
z	1.59241	-2.24133	-0.64892
μ [Debye]			3.74625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8513148	Eh
Final Single Point Energy	-1094.87476357
Nuclear Repulsion	2079.39780194	Eh
Dispersion correction	-0.023448772	Eh

Report data

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