Tetramethrin_RS_CONF265_gas

Title:	Tetramethrin_RS_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407924
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_CONF265_gas
O	1.140603	-1.357990	-0.478076
O	2.622625	-2.735685	-1.408788
O	-1.269687	-0.157547	-2.405920
O	-1.462947	-2.312016	1.594633
N	-1.129634	-1.529292	-0.553586
C	3.444889	0.082210	0.829778
C	3.190036	0.789515	-0.464880
C	3.410904	-0.714840	-0.462467
C	4.820679	0.233239	1.438813
C	2.360682	-0.052580	1.872605
C	1.891250	1.406063	-0.845587
C	2.379910	-1.709161	-0.831614
C	1.352974	2.475967	-0.259543
C	0.075841	-2.210243	-0.875414
C	0.054190	3.049151	-0.742974
C	1.975492	3.195682	0.897749
C	-2.708521	0.145109	-0.485827
C	-2.766604	-0.486178	0.686646
C	-3.556980	1.296766	-0.880142
C	-3.708072	-0.155925	1.785538
C	-4.249290	1.866408	0.359071
C	-4.811461	0.761227	1.253760
C	-1.640675	-0.477282	-1.310473
C	-1.735614	-1.558535	0.703392
H	4.050722	1.321856	-0.865612
H	4.379552	-1.040875	-0.822668
H	4.869831	1.130733	2.059412
H	5.063447	-0.621011	2.073131
H	5.599677	0.314661	0.679794
H	1.358712	0.061217	1.472148
H	2.420573	-1.020246	2.373265
H	2.498114	0.715696	2.635898
H	1.375690	0.980833	-1.699905
H	0.110871	-3.156791	-0.336319
H	0.113761	-2.404037	-1.947126
H	0.169882	4.094059	-1.042109
H	-0.342316	2.496728	-1.594079
H	-0.697350	3.036388	0.052487
H	1.319528	3.174398	1.771751
H	2.936901	2.778680	1.189659
H	2.131422	4.249484	0.653041
H	-2.951672	2.057978	-1.377868
H	-4.292552	0.970840	-1.622717
H	-4.125090	-1.068201	2.217603
H	-3.157044	0.330347	2.597111
H	-3.529822	2.462308	0.928973
H	-5.045559	2.548300	0.057357
H	-5.529324	0.165372	0.682585
H	-5.364777	1.196045	2.087284

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	1.335737
O1	C14	1.420539
O2	C12	1.202411
O3	C23	1.199944
O4	C24	1.198495
N5	C14	1.421421
N5	C23	1.393114
N5	C24	1.395729
C6	C9	1.512128
C6	C10	1.510351
C6	C8	1.518664
C6	C7	1.497120
C7	C11	1.487251
C7	H25	1.088464
C7	C8	1.520484
C8	H26	1.083662
C8	C12	1.479153
C9	H28	1.091347
C9	H29	1.090677
C9	H27	1.092270
C10	H32	1.091674
C10	H31	1.091158
C10	H30	1.085016
C11	C13	1.333373
C11	H33	1.084658
C13	C16	1.498280
C13	C15	1.499695
C14	H35	1.089753
C14	H34	1.089864
C15	H38	1.094410
C15	H37	1.089389
C15	H36	1.093023
C16	H41	1.093021
C16	H39	1.092987
C16	H40	1.087846
C17	C23	1.485835
C17	C18	1.332888
C17	C19	1.483806
C18	C24	1.487673
C18	C20	1.484248
C19	H42	1.092508
C19	H43	1.094857
C19	C21	1.529521
C20	H45	1.094871
C20	H44	1.092168
C20	C22	1.530171
C21	C22	1.529029
C21	H46	1.094312
C21	H47	1.090895
C22	H49	1.090866
C22	H48	1.093897

Total SCF energy

	Value	Units
Total Energy	-1094.84890401	Eh
Nuclear Repulsion	2210.76052936	Eh
Electronic Energy	-3305.60943337	Eh
One Electron Energy	-5882.98035066	Eh
Two Electron Energy	2577.37091729	Eh
Potential Energy	-2184.94690395	Eh
Kinetic Energy	1090.09799994	Eh
Virial Ratio	2.00435824
Dispersion correction	-0.028184809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.06429	-4.24663	-1.18234
y	23.57240	-21.98386	1.58853
z	11.88933	-11.01867	0.87066
μ [Debye]			5.49840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84890401	Eh
Final Single Point Energy	-1094.87708882
Nuclear Repulsion	2210.76052936	Eh
Dispersion correction	-0.028184809	Eh

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