Tetramethrin_RR_CONF94_gas

Title:	Tetramethrin_RR_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414971
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_CONF94_gas
O	-0.051419	-1.057846	0.009430
O	-1.453016	-1.689302	-1.617921
O	1.773298	0.946697	-1.799233
O	3.157883	-2.077492	1.306276
N	2.200468	-0.826397	-0.384202
C	-2.860433	0.940153	-0.511985
C	-3.679411	-0.296044	-0.269702
C	-2.229947	-0.273608	0.147440
C	-2.500977	1.298462	-1.933882
C	-3.054001	2.151775	0.367968
C	-4.742424	-0.354021	0.750158
C	-1.247350	-1.090093	-0.597303
C	-5.971035	-0.853682	0.597957
C	1.056172	-1.617268	-0.680581
C	-6.954763	-0.827162	1.729840
C	-6.497922	-1.463637	-0.665831
C	3.627123	0.973788	-0.242570
C	4.036399	0.084073	0.661534
C	4.265205	2.289569	-0.495913
C	5.217013	0.248092	1.545839
C	5.224233	2.618951	0.649855
C	6.075191	1.411019	1.043325
C	2.428699	0.431992	-0.936604
C	3.122342	-1.090277	0.626660
H	-3.855152	-0.882402	-1.164349
H	-2.014192	-0.161830	1.204724
H	-2.457459	0.433260	-2.591502
H	-3.247411	1.984079	-2.339286
H	-1.531164	1.798683	-1.977242
H	-3.904757	2.742593	0.024059
H	-3.233424	1.897018	1.411544
H	-2.169192	2.789800	0.334268
H	-4.492900	0.058185	1.723560
H	0.878473	-1.624312	-1.754953
H	1.236384	-2.635281	-0.335881
H	-6.539305	-0.365177	2.624743
H	-7.855623	-0.272600	1.454047
H	-7.280063	-1.836834	1.993600
H	-5.760756	-1.528816	-1.463429
H	-6.871435	-2.473464	-0.478091
H	-7.344468	-0.885144	-1.046199
H	4.797980	2.257176	-1.451764
H	3.503305	3.064023	-0.609100
H	4.878755	0.429051	2.571231
H	5.793219	-0.679080	1.585373
H	5.866398	3.454080	0.366511
H	4.646917	2.952112	1.517173
H	6.798237	1.693849	1.809611
H	6.655366	1.081245	0.176643

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	1.419798
O1	C12	1.341423
O2	C12	1.201254
O3	C23	1.199417
O4	C24	1.199056
N5	C23	1.393119
N5	C24	1.393315
N5	C14	1.422227
C6	C9	1.509763
C6	C10	1.509905
C6	C8	1.518410
C6	C7	1.502534
C7	C8	1.508462
C7	H25	1.084017
C7	C11	1.474270
C8	H26	1.084847
C8	C12	1.478779
C9	H29	1.092080
C9	H27	1.087627
C9	H28	1.091598
C10	H30	1.091387
C10	H32	1.091375
C10	H31	1.089103
C11	C13	1.335032
C11	H33	1.086134
C13	C15	1.499861
C13	C16	1.498938
C14	H35	1.089791
C14	H34	1.088991
C15	H37	1.093229
C15	H36	1.089443
C15	H38	1.093081
C16	H39	1.088037
C16	H41	1.093606
C16	H40	1.092936
C17	C23	1.487093
C17	C19	1.484120
C17	C18	1.332855
C18	C24	1.488561
C18	C20	1.484165
C19	H42	1.094783
C19	H43	1.092283
C19	C21	1.530036
C20	H44	1.094803
C20	H45	1.092348
C20	C22	1.530160
C21	H46	1.090917
C21	H47	1.093860
C21	C22	1.529068
C22	H49	1.093843
C22	H48	1.090863

Total SCF energy

	Value	Units
Total Energy	-1094.85563529	Eh
Nuclear Repulsion	2049.87966560	Eh
Electronic Energy	-3144.73530089	Eh
One Electron Energy	-5561.57642622	Eh
Two Electron Energy	2416.84112533	Eh
Potential Energy	-2184.95023343	Eh
Kinetic Energy	1090.09459814	Eh
Virial Ratio	2.00436754
Dispersion correction	-0.022151845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.38914	23.26276	0.87362
y	12.77474	-11.57089	1.20385
z	4.31932	-3.66857	0.65075
μ [Debye]			4.12676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85563529	Eh
Final Single Point Energy	-1094.87778714
Nuclear Repulsion	2049.8796656	Eh
Dispersion correction	-0.022151845	Eh

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