Tetramethrin_RS_CONF67_gas

Title:	Tetramethrin_RS_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414714
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_CONF67_gas
O	1.101016	-1.740555	-0.981801
O	1.924036	-1.637865	1.103091
O	-1.636786	-1.462439	-2.744861
O	-1.296622	-1.257280	1.793947
N	-1.178248	-1.644674	-0.487712
C	4.180721	0.143277	-0.025773
C	3.006401	1.061797	0.033592
C	2.882500	-0.309463	-0.649404
C	5.262332	0.498182	-1.021869
C	4.733287	-0.496100	1.224829
C	2.277795	1.357715	1.289209
C	1.962398	-1.290930	-0.042536
C	1.065135	1.909012	1.352818
C	-0.026036	-2.487071	-0.568200
C	0.397694	2.174999	2.667416
C	0.261695	2.282850	0.143658
C	-2.822663	-0.149393	-1.097095
C	-2.715684	-0.086770	0.229373
C	-3.772767	0.643682	-1.916230
C	-3.512913	0.805106	1.108032
C	-4.824536	1.280204	-1.005280
C	-4.198239	1.874982	0.256087
C	-1.837073	-1.138807	-1.607555
C	-1.660900	-1.038596	0.673865
H	3.025263	1.879130	-0.681612
H	2.840229	-0.282912	-1.732251
H	5.978109	1.193335	-0.579768
H	5.811457	-0.391360	-1.335225
H	4.856266	0.969560	-1.918073
H	3.975503	-0.762952	1.953862
H	5.277236	-1.407728	0.973083
H	5.440616	0.187594	1.698500
H	2.774124	1.108254	2.220071
H	0.130139	-2.960481	0.399943
H	-0.190999	-3.242697	-1.332810
H	-0.482901	1.537784	2.784086
H	1.059212	1.975931	3.509071
H	0.057601	3.211095	2.740938
H	0.153308	3.368562	0.068096
H	0.694386	1.923497	-0.788412
H	-0.751577	1.877733	0.211881
H	-3.219958	1.411253	-2.467940
H	-4.237722	0.012218	-2.676563
H	-4.251117	0.212316	1.657881
H	-2.872660	1.257639	1.869453
H	-5.371775	2.049268	-1.552379
H	-5.558393	0.521206	-0.718815
H	-4.957660	2.388878	0.847080
H	-3.461211	2.632101	-0.029140

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	1.351429
O1	C14	1.413718
O2	C12	1.197621
O3	C23	1.199299
O4	C24	1.197959
N5	C14	1.429582
N5	C24	1.396261
N5	C23	1.394274
C6	C10	1.509350
C6	C8	1.509724
C6	C9	1.512629
C6	C7	1.492056
C7	H25	1.086235
C7	C11	1.481556
C7	C8	1.536941
C8	C12	1.475857
C8	H26	1.083997
C9	H29	1.090994
C9	H28	1.091336
C9	H27	1.091342
C10	H32	1.091841
C10	H31	1.091019
C10	H30	1.084867
C11	C13	1.333611
C11	H33	1.084010
C13	C16	1.499113
C13	C15	1.498130
C14	H34	1.088948
C14	H35	1.087572
C15	H37	1.088861
C15	H38	1.092961
C15	H36	1.093207
C16	H39	1.093722
C16	H40	1.088628
C16	H41	1.093387
C17	C19	1.484132
C17	C23	1.486909
C17	C18	1.332248
C18	C24	1.488662
C18	C20	1.484270
C19	C21	1.530101
C19	H42	1.095056
C19	H43	1.092262
C20	C22	1.529744
C20	H45	1.092919
C20	H44	1.094842
C21	C22	1.528743
C21	H46	1.090985
C21	H47	1.093932
C22	H48	1.090909
C22	H49	1.094438

Total SCF energy

	Value	Units
Total Energy	-1094.84836980	Eh
Nuclear Repulsion	2209.44084704	Eh
Electronic Energy	-3304.28921683	Eh
One Electron Energy	-5880.85047814	Eh
Two Electron Energy	2576.56126131	Eh
Potential Energy	-2184.94590794	Eh
Kinetic Energy	1090.09753815	Eh
Virial Ratio	2.00435817
Dispersion correction	-0.027760221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.32183	-7.13817	-0.81634
y	20.37600	-19.24747	1.12853
z	4.95915	-5.34786	-0.38872
μ [Debye]			3.67559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8483698	Eh
Final Single Point Energy	-1094.87613002
Nuclear Repulsion	2209.44084704	Eh
Dispersion correction	-0.027760221	Eh

Report data

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