Tetramethrin_RS_CONF120_gas

Title:	Tetramethrin_RS_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464405
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RS_CONF120_gas
O	0.409898	-1.026975	-0.096116
O	1.720012	-0.244576	-1.737099
O	-1.858304	0.927061	-1.297741
O	-2.425034	-3.219989	0.480578
N	-1.824212	-1.275153	-0.613040
C	2.469115	1.872296	0.461823
C	3.558095	0.845446	0.526252
C	2.101676	0.401273	0.548485
C	2.198279	2.676458	1.711099
C	2.234076	2.655326	-0.805710
C	4.475040	0.570810	-0.597537
C	1.436766	-0.295137	-0.570995
C	5.809038	0.582618	-0.531164
C	-0.498233	-1.601950	-1.019746
C	6.635114	0.286808	-1.747869
C	6.613671	0.881294	0.697950
C	-3.685334	-0.046970	-0.041129
C	-3.848363	-1.262056	0.481809
C	-4.659801	1.067599	0.063380
C	-5.027033	-1.698169	1.272222
C	-6.004195	0.529536	0.557570
C	-5.832948	-0.470489	1.701793
C	-2.371440	-0.000551	-0.737043
C	-2.651898	-2.087213	0.159113
H	4.012504	0.746837	1.506322
H	1.739221	0.079504	1.517714
H	2.845774	3.554596	1.749343
H	1.163951	3.024422	1.734870
H	2.373938	2.096726	2.618469
H	2.472254	2.105729	-1.710833
H	1.190256	2.966542	-0.874160
H	2.850994	3.555538	-0.793201
H	4.023107	0.346461	-1.554864
H	-0.392090	-2.685852	-1.000809
H	-0.314224	-1.232978	-2.027377
H	6.019264	0.078639	-2.621582
H	7.291592	1.126395	-1.991317
H	7.284576	-0.576759	-1.581701
H	7.266153	1.741332	0.525831
H	6.012980	1.103487	1.577167
H	7.268743	0.041996	0.945767
H	-4.267880	1.825804	0.749184
H	-4.766651	1.570517	-0.900424
H	-5.640916	-2.372732	0.666499
H	-4.708967	-2.284625	2.136890
H	-6.639065	1.357922	0.875280
H	-6.523786	0.042846	-0.272978
H	-6.809053	-0.782024	2.076585
H	-5.322110	0.019726	2.535746

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	1.417177
O1	C12	1.347425
O2	C12	1.201076
O3	C23	1.199231
O4	C24	1.199162
N5	C14	1.424930
N5	C24	1.393099
N5	C23	1.392640
C6	C7	1.498149
C6	C10	1.508317
C6	C9	1.510205
C6	C8	1.518694
C7	H25	1.084780
C7	C8	1.522807
C7	C11	1.476183
C8	C12	1.476593
C8	H26	1.083658
C9	H27	1.091714
C9	H29	1.090993
C9	H28	1.091549
C10	H31	1.091376
C10	H30	1.085372
C10	H32	1.091387
C11	H33	1.082151
C11	C13	1.335700
C13	C15	1.500092
C13	C16	1.499121
C14	H34	1.089251
C14	H35	1.088724
C15	H36	1.089027
C15	H38	1.093234
C15	H37	1.093223
C16	H39	1.093171
C16	H40	1.087760
C16	H41	1.093139
C17	C19	1.484174
C17	C23	1.487538
C17	C18	1.332845
C18	C20	1.484658
C18	C24	1.488807
C19	H42	1.094899
C19	C21	1.530075
C19	H43	1.092365
C20	C22	1.530107
C20	H45	1.092130
C20	H44	1.094892
C21	C22	1.529255
C21	H46	1.090973
C21	H47	1.093916
C22	H49	1.093958
C22	H48	1.091011

Total SCF energy

	Value	Units
Total Energy	-1094.85267267	Eh
Nuclear Repulsion	2063.92607384	Eh
Electronic Energy	-3158.77874651	Eh
One Electron Energy	-5589.85536001	Eh
Two Electron Energy	2431.07661351	Eh
Potential Energy	-2184.94194735	Eh
Kinetic Energy	1090.08927468	Eh
Virial Ratio	2.00436973
Dispersion correction	-0.022367515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.67322	-18.80130	-1.12808
y	16.19527	-15.63443	0.56084
z	6.86162	-5.87038	0.99124
μ [Debye]			4.07454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85267267	Eh
Final Single Point Energy	-1094.87504019
Nuclear Repulsion	2063.92607384	Eh
Dispersion correction	-0.022367515	Eh

Report data

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