Tetramethrin_1R_CONF61_gas

Title:	Tetramethrin_1R_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408354
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_1R_CONF61_gas
O	0.237779	1.066021	-0.263014
O	1.559983	0.736079	-2.044643
O	-2.800561	2.775551	0.721273
O	-1.869492	-1.038043	-1.578226
N	-2.040920	1.054546	-0.621421
C	2.651130	-1.515762	-0.111959
C	3.645067	-0.401871	-0.271117
C	2.218620	-0.076676	0.106341
C	2.203018	-2.264209	-1.344225
C	2.699687	-2.388796	1.119566
C	4.729637	-0.157476	0.698451
C	1.344123	0.604801	-0.870807
C	6.017383	0.060986	0.422284
C	-0.801990	1.595844	-1.068666
C	7.007683	0.299214	1.523702
C	6.604492	0.089208	-0.956474
C	-3.974763	0.665409	0.563323
C	-3.706765	-0.450525	-0.114087
C	-5.146154	0.863368	1.452932
C	-4.543877	-1.676157	-0.106496
C	-5.793311	-0.490484	1.753314
C	-5.912611	-1.357067	0.498955
C	-2.908094	1.664971	0.281915
C	-2.444638	-0.254050	-0.876074
H	3.876843	-0.169147	-1.304402
H	2.030707	0.193758	1.139900
H	1.173984	-2.612895	-1.236658
H	2.838053	-3.139839	-1.490421
H	2.255226	-1.662509	-2.248182
H	1.733541	-2.869505	1.281769
H	2.946469	-1.837583	2.025789
H	3.447397	-3.174817	1.000265
H	4.440234	-0.152696	1.745373
H	-0.644200	1.348746	-2.117125
H	-0.836189	2.678089	-0.948359
H	7.807546	-0.445439	1.501709
H	6.544264	0.263203	2.508952
H	7.488636	1.274741	1.415480
H	5.875261	-0.069405	-1.747318
H	7.374298	-0.679610	-1.060677
H	7.095813	1.046780	-1.145809
H	-4.843914	1.369776	2.372337
H	-5.860385	1.535732	0.966573
H	-4.643392	-2.074190	-1.118747
H	-4.036439	-2.457104	0.469058
H	-5.192827	-1.017484	2.500446
H	-6.777336	-0.338357	2.198990
H	-6.520796	-0.833860	-0.244627
H	-6.438707	-2.284085	0.731417

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	1.343925
O1	C14	1.418065
O2	C12	1.200717
O3	C23	1.199161
O4	C24	1.199356
N5	C24	1.392932
N5	C23	1.393063
N5	C14	1.424071
C6	C10	1.510364
C6	C7	1.501331
C6	C9	1.509787
C6	C8	1.518449
C7	C11	1.475155
C7	H25	1.084232
C7	C8	1.510952
C8	C12	1.477827
C8	H26	1.084753
C9	H29	1.087155
C9	H28	1.091499
C9	H27	1.091817
C10	H31	1.089026
C10	H30	1.091251
C10	H32	1.091390
C11	C13	1.335022
C11	H33	1.086196
C13	C15	1.500189
C13	C16	1.498822
C14	H34	1.088679
C14	H35	1.089448
C15	H37	1.089390
C15	H38	1.093015
C15	H36	1.093057
C16	H39	1.087368
C16	H41	1.092789
C16	H40	1.092950
C17	C23	1.488656
C17	C19	1.484166
C17	C18	1.332672
C18	C24	1.487344
C18	C20	1.484247
C19	H42	1.092293
C19	H43	1.094872
C19	C21	1.530345
C20	H45	1.094821
C20	H44	1.092239
C20	C22	1.530301
C21	C22	1.529253
C21	H46	1.093854
C21	H47	1.090906
C22	H49	1.090953
C22	H48	1.093869

Total SCF energy

	Value	Units
Total Energy	-1094.85569194	Eh
Nuclear Repulsion	2052.45453553	Eh
Electronic Energy	-3147.31022747	Eh
One Electron Energy	-5566.78331799	Eh
Two Electron Energy	2419.47309052	Eh
Potential Energy	-2184.94732288	Eh
Kinetic Energy	1090.09163094	Eh
Virial Ratio	2.00437033
Dispersion correction	-0.022160020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.23729	-21.21283	-0.97554
y	-14.54533	13.76490	-0.78043
z	8.09451	-7.17689	0.91762
μ [Debye]			3.94001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85569194	Eh
Final Single Point Energy	-1094.87785196
Nuclear Repulsion	2052.45453553	Eh
Dispersion correction	-0.022160020	Eh

Report data

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