Tetramethrin_RR_CONF135_gas

Title:	Tetramethrin_RR_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404045
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_CONF135_gas
O	-0.249601	1.159813	-0.288022
O	-1.823533	1.556122	-1.824724
O	2.844608	2.556140	0.568569
O	1.652796	-1.175588	-1.744014
N	1.972683	0.899397	-0.784238
C	-3.817348	1.191199	0.554432
C	-3.662294	-0.125602	-0.139973
C	-2.426244	0.643471	0.307138
C	-4.342575	2.359829	-0.244781
C	-4.257977	1.233237	1.999041
C	-3.965389	-1.422121	0.489017
C	-1.515570	1.174211	-0.726353
C	-4.404366	-2.527100	-0.118778
C	0.769595	1.524088	-1.209471
C	-4.653009	-3.782108	0.664771
C	-4.683037	-2.647886	-1.586401
C	3.844446	0.356200	0.439329
C	3.495287	-0.737965	-0.237040
C	5.019506	0.463059	1.339855
C	4.207305	-2.038942	-0.184805
C	5.947636	-0.732203	1.112631
C	5.171129	-2.045074	1.003331
C	2.869376	1.438253	0.136162
C	2.273525	-0.439317	-1.030333
H	-3.828676	-0.070325	-1.209802
H	-1.922258	0.255629	1.185085
H	-4.076571	2.308886	-1.296867
H	-5.431497	2.386818	-0.173901
H	-3.963462	3.304052	0.150830
H	-3.970253	2.182772	2.453384
H	-5.343369	1.144371	2.070496
H	-3.821950	0.440178	2.605044
H	-3.794192	-1.482569	1.559563
H	0.909062	2.605152	-1.208835
H	0.521297	1.192296	-2.216757
H	-5.693901	-4.103490	0.574932
H	-4.040242	-4.605941	0.290203
H	-4.432675	-3.656587	1.724193
H	-4.492145	-1.736432	-2.147313
H	-4.071248	-3.438054	-2.027825
H	-5.724906	-2.929468	-1.757476
H	5.543025	1.406824	1.171869
H	4.676215	0.497057	2.378951
H	3.490258	-2.860335	-0.118100
H	4.747671	-2.194278	-1.124309
H	6.518043	-0.573472	0.192869
H	6.676618	-0.792540	1.922007
H	4.603411	-2.206384	1.924285
H	5.862313	-2.884380	0.914684

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	1.421452
O1	C12	1.339783
O2	C12	1.202961
O3	C23	1.198858
O4	C24	1.198641
N5	C14	1.420733
N5	C23	1.393399
N5	C24	1.393996
C6	C10	1.510899
C6	C8	1.515365
C6	C9	1.510067
C6	C7	1.496731
C7	H25	1.084100
C7	C11	1.472568
C7	C8	1.522892
C8	H26	1.084073
C8	C12	1.476183
C9	H27	1.086388
C9	H28	1.091560
C9	H29	1.091692
C10	H30	1.091251
C10	H31	1.091366
C10	H32	1.089175
C11	H33	1.085832
C11	C13	1.335325
C13	C16	1.498721
C13	C15	1.500272
C14	H34	1.090023
C14	H35	1.089203
C15	H37	1.092925
C15	H38	1.089347
C15	H36	1.093075
C16	H39	1.087111
C16	H41	1.092724
C16	H40	1.092477
C17	C23	1.487787
C17	C19	1.484295
C17	C18	1.332886
C18	C20	1.483994
C18	C24	1.487013
C19	H43	1.094863
C19	H42	1.092238
C19	C21	1.530264
C20	H45	1.094894
C20	H44	1.092379
C20	C22	1.529922
C21	H46	1.093856
C21	H47	1.090938
C21	C22	1.529229
C22	H49	1.090884
C22	H48	1.093838

Total SCF energy

	Value	Units
Total Energy	-1094.85597005	Eh
Nuclear Repulsion	2047.19196242	Eh
Electronic Energy	-3142.04793246	Eh
One Electron Energy	-5556.20154906	Eh
Two Electron Energy	2414.15361660	Eh
Potential Energy	-2184.95624071	Eh
Kinetic Energy	1090.10027067	Eh
Virial Ratio	2.00436263
Dispersion correction	-0.021490081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.39735	20.28815	0.89081
y	-13.96932	13.01389	-0.95543
z	9.06333	-8.12164	0.94169
μ [Debye]			4.09314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85597005	Eh
Final Single Point Energy	-1094.87746013
Nuclear Repulsion	2047.19196242	Eh
Dispersion correction	-0.021490081	Eh

Report data

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