Tetramethrin_RS_CONF186_gas

Title:	Tetramethrin_RS_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406697
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_CONF186_gas
O	0.651992	-1.469847	0.320491
O	1.989613	-0.466612	1.812375
O	-1.546829	0.826803	1.472208
O	-2.271149	-3.347185	-0.186542
N	-1.598549	-1.396690	0.853130
C	4.012538	-0.188008	-0.523679
C	3.110971	0.988444	-0.737425
C	2.514400	-0.404985	-0.532310
C	4.739247	-0.721476	-1.736533
C	4.824500	-0.298714	0.742975
C	2.946734	2.073572	0.250262
C	1.734542	-0.751137	0.673700
C	3.136034	3.373855	0.012657
C	-0.309796	-1.789868	1.313086
C	2.908138	4.385776	1.096011
C	3.578335	3.956709	-1.295873
C	-3.364414	-0.089980	0.163442
C	-3.572620	-1.311443	-0.327777
C	-4.270103	1.071724	-0.018976
C	-4.737030	-1.708257	-1.158780
C	-5.619032	0.590058	-0.557103
C	-5.451456	-0.452829	-1.663368
C	-2.080775	-0.090077	0.914965
C	-2.442380	-2.190161	0.078732
H	3.028747	1.307346	-1.771010
H	2.117654	-0.857262	-1.433625
H	4.141601	-0.633538	-2.644919
H	5.669075	-0.173130	-1.898577
H	4.992539	-1.775381	-1.608149
H	4.337646	0.127069	1.613904
H	5.049064	-1.343269	0.965045
H	5.773884	0.221483	0.604348
H	2.641033	1.788622	1.249169
H	-0.085554	-1.286388	2.251835
H	-0.309582	-2.868507	1.462726
H	3.816365	4.957652	1.301542
H	2.144325	5.110085	0.800782
H	2.584149	3.922043	2.026237
H	4.493786	4.537898	-1.162111
H	3.777516	3.213133	-2.064265
H	2.827825	4.649052	-1.685761
H	-4.390771	1.610971	0.923339
H	-3.807020	1.784670	-0.708945
H	-4.412967	-2.339730	-1.988938
H	-5.415197	-2.327438	-0.562588
H	-6.199012	0.156447	0.262815
H	-6.194382	1.440351	-0.926149
H	-4.874176	-0.018204	-2.484711
H	-6.424576	-0.721897	-2.076795

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	1.346557
O1	C14	1.418695
O2	C12	1.201081
O3	C23	1.198452
O4	C24	1.199331
N5	C14	1.423739
N5	C24	1.393320
N5	C23	1.394132
C6	C8	1.513794
C6	C10	1.508625
C6	C9	1.511195
C6	C7	1.497515
C7	H25	1.084784
C7	C8	1.529580
C7	C11	1.476483
C8	H26	1.083665
C8	C12	1.477315
C9	H28	1.091568
C9	H29	1.091492
C9	H27	1.090907
C10	H32	1.091399
C10	H31	1.091256
C10	H30	1.084820
C11	H33	1.082804
C11	C13	1.335300
C13	C16	1.499200
C13	C15	1.499859
C14	H35	1.088969
C14	H34	1.088589
C15	H36	1.092777
C15	H37	1.093249
C15	H38	1.088732
C16	H39	1.092577
C16	H40	1.087660
C16	H41	1.092985
C17	C19	1.484286
C17	C23	1.487453
C17	C18	1.332898
C18	C24	1.488233
C18	C20	1.484546
C19	H42	1.092385
C19	H43	1.094895
C19	C21	1.530096
C20	H45	1.094870
C20	H44	1.092217
C20	C22	1.530070
C21	C22	1.529548
C21	H47	1.090972
C21	H46	1.093920
C22	H49	1.091000
C22	H48	1.093963

Total SCF energy

	Value	Units
Total Energy	-1094.85248658	Eh
Nuclear Repulsion	2076.59322069	Eh
Electronic Energy	-3171.44570726	Eh
One Electron Energy	-5615.25250937	Eh
Two Electron Energy	2443.80680210	Eh
Potential Energy	-2184.94255943	Eh
Kinetic Energy	1090.09007286	Eh
Virial Ratio	2.00436883
Dispersion correction	-0.022236993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.72935	-15.73332	-1.00397
y	18.63360	-18.16328	0.47032
z	-10.13679	9.06133	-1.07546
μ [Debye]			3.92605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85248658	Eh
Final Single Point Energy	-1094.87472357
Nuclear Repulsion	2076.59322069	Eh
Dispersion correction	-0.022236993	Eh

Report data

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