Tetramethrin_RS_CONF195_gas

Title:	Tetramethrin_RS_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406692
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_CONF195_gas
O	0.736893	-1.724523	0.231960
O	1.983902	-0.552183	1.685642
O	-1.137912	0.759894	1.103996
O	-2.505686	-3.441298	0.018335
N	-1.510451	-1.492391	0.761576
C	3.911574	0.012267	-0.649362
C	2.786239	0.960034	-0.923576
C	2.492968	-0.511578	-0.658582
C	4.752071	-0.414726	-1.831022
C	4.706617	0.124199	0.628080
C	2.355877	2.024502	0.020270
C	1.756734	-0.899936	0.561646
C	3.023038	3.160760	0.223190
C	-0.250457	-1.997685	1.207259
C	2.495324	4.215235	1.149243
C	4.325982	3.488103	-0.440238
C	-3.158702	-0.050956	0.049441
C	-3.559836	-1.281702	-0.266522
C	-3.920463	1.193091	-0.223805
C	-4.851598	-1.616570	-0.916774
C	-5.055444	0.892376	-1.204989
C	-5.783751	-0.404712	-0.851272
C	-1.825616	-0.137809	0.703273
C	-2.509089	-2.249515	0.152743
H	2.652741	1.220796	-1.971510
H	2.208298	-1.085812	-1.532587
H	5.558551	0.300630	-2.005776
H	5.208142	-1.390443	-1.654906
H	4.167269	-0.483022	-2.749586
H	5.082681	-0.853489	0.933916
H	5.571050	0.768634	0.455716
H	4.138846	0.540231	1.453306
H	1.414129	1.881526	0.539206
H	0.013323	-1.550772	2.164347
H	-0.341486	-3.077001	1.315551
H	1.553833	3.918495	1.608968
H	3.208937	4.427449	1.949344
H	2.331584	5.157650	0.619986
H	4.244597	4.413707	-1.016218
H	5.108574	3.655184	0.304243
H	4.668518	2.705247	-1.114303
H	-4.315041	1.590956	0.716809
H	-3.254851	1.966210	-0.614435
H	-4.669850	-1.911269	-1.955454
H	-5.303150	-2.488314	-0.437996
H	-5.759006	1.726022	-1.222598
H	-4.644822	0.812389	-2.215779
H	-6.632153	-0.554021	-1.520687
H	-6.196116	-0.323133	0.158675

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	1.414456
O1	C12	1.352299
O2	C12	1.198292
O3	C23	1.199744
O4	C24	1.199343
N5	C24	1.393267
N5	C14	1.428825
N5	C23	1.391984
C6	C10	1.508801
C6	C9	1.511648
C6	C8	1.512264
C6	C7	1.496608
C7	C11	1.486321
C7	H25	1.088110
C7	C8	1.523769
C8	H26	1.083820
C8	C12	1.477098
C9	H27	1.092100
C9	H28	1.091348
C9	H29	1.091063
C10	H31	1.091902
C10	H32	1.084640
C10	H30	1.091253
C11	C13	1.333178
C11	H33	1.084724
C13	C15	1.499324
C13	C16	1.498317
C14	H34	1.088728
C14	H35	1.088548
C15	H36	1.088948
C15	H38	1.093192
C15	H37	1.092904
C16	H39	1.093215
C16	H41	1.088374
C16	H40	1.092986
C17	C23	1.487333
C17	C19	1.484115
C17	C18	1.332470
C18	C24	1.488796
C18	C20	1.484457
C19	H43	1.092403
C19	C21	1.530142
C19	H42	1.094871
C20	C22	1.530294
C20	H44	1.094868
C20	H45	1.092275
C21	C22	1.529047
C21	H47	1.093940
C21	H46	1.090997
C22	H49	1.093935
C22	H48	1.090961

Total SCF energy

	Value	Units
Total Energy	-1094.85032830	Eh
Nuclear Repulsion	2108.70163644	Eh
Electronic Energy	-3203.55196474	Eh
One Electron Energy	-5679.61139854	Eh
Two Electron Energy	2476.05943380	Eh
Potential Energy	-2184.93954258	Eh
Kinetic Energy	1090.08921427	Eh
Virial Ratio	2.00436764
Dispersion correction	-0.024236518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.96437	-15.99601	-1.03164
y	20.00457	-19.41894	0.58564
z	-8.12394	7.18057	-0.94337
μ [Debye]			3.85249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8503283	Eh
Final Single Point Energy	-1094.87456482
Nuclear Repulsion	2108.70163644	Eh
Dispersion correction	-0.024236518	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License