Tetramethrin_1R_CONF94_octanol

Title:	Tetramethrin_1R_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415101
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_CONF94_octanol
O	0.359787	1.131576	0.025251
O	1.501002	0.762981	-1.869954
O	-2.890195	2.693897	1.062285
O	-1.553702	-0.805591	-1.505481
N	-1.922557	1.154414	-0.357936
C	2.607191	-1.651162	-0.198791
C	3.633310	-0.570066	-0.297574
C	2.229504	-0.225991	0.179137
C	2.079348	-2.272688	-1.469353
C	2.652075	-2.630315	0.949454
C	4.779628	-0.455689	0.628350
C	1.360132	0.588121	-0.684839
C	5.808991	0.387079	0.495483
C	-0.688409	1.804036	-0.658501
C	6.936530	0.388218	1.482578
C	5.948598	1.386452	-0.612334
C	-3.945940	0.570646	0.569725
C	-3.552345	-0.461256	-0.178289
C	-5.220298	0.638391	1.325819
C	-4.304886	-1.727008	-0.352203
C	-6.151176	-0.479446	0.852018
C	-5.412678	-1.807874	0.699659
C	-2.904574	1.627644	0.503468
C	-2.241381	-0.126091	-0.786385
H	3.826941	-0.242662	-1.313686
H	2.103254	-0.056734	1.242538
H	2.648864	-3.176742	-1.695604
H	2.155673	-1.618868	-2.335043
H	1.033110	-2.565545	-1.358172
H	3.377388	-3.422683	0.752117
H	1.676364	-3.102184	1.080231
H	2.915035	-2.165837	1.899233
H	4.783942	-1.121809	1.485729
H	-0.519042	1.814367	-1.733372
H	-0.737309	2.829553	-0.297651
H	7.014388	1.353967	1.989404
H	7.895764	0.226206	0.982876
H	6.822019	-0.383208	2.244238
H	6.199843	2.369803	-0.207549
H	5.049811	1.501620	-1.215051
H	6.768129	1.113090	-1.282665
H	-5.013126	0.543665	2.396696
H	-5.687600	1.617565	1.196524
H	-4.724166	-1.763749	-1.362943
H	-3.629972	-2.583156	-0.276665
H	-6.978648	-0.588001	1.554630
H	-6.591724	-0.197513	-0.108570
H	-6.113897	-2.599457	0.431694
H	-4.975067	-2.090264	1.661476

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	1.341738
O1	C14	1.420716
O2	C12	1.206200
O3	C23	1.203901
O4	C24	1.204874
N5	C24	1.387411
N5	C23	1.389360
N5	C14	1.426699
C6	C9	1.509715
C6	C7	1.493803
C6	C10	1.509709
C6	C8	1.522035
C7	H25	1.084975
C7	C11	1.477993
C7	C8	1.521944
C8	C12	1.471408
C8	H26	1.084163
C9	H27	1.092177
C9	H28	1.087532
C9	H29	1.092127
C10	H30	1.092185
C10	H32	1.089481
C10	H31	1.091684
C11	H33	1.085741
C11	C13	1.336974
C13	C15	1.498567
C13	C16	1.498498
C14	H34	1.088182
C14	H35	1.088250
C15	H36	1.093438
C15	H37	1.093654
C15	H38	1.090109
C16	H39	1.092682
C16	H41	1.093481
C16	H40	1.088278
C17	C23	1.485287
C17	C19	1.483326
C17	C18	1.333890
C18	C24	1.483490
C18	C20	1.482799
C19	H42	1.094838
C19	H43	1.092644
C19	C21	1.529896
C20	H44	1.094870
C20	H45	1.092797
C20	C22	1.529757
C21	H47	1.093754
C21	H46	1.090944
C21	C22	1.527519
C22	H48	1.090925
C22	H49	1.093773

Solvation input


CPCM Dielectric	-0.03048268Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.87883556	Eh
Nuclear Repulsion	2068.80449438	Eh
Electronic Energy	-3163.68332995	Eh
One Electron Energy	-5600.03022856	Eh
Two Electron Energy	2436.34689861	Eh
Potential Energy	-2184.92428011	Eh
Kinetic Energy	1090.04544455	Eh
Virial Ratio	2.00443412
Dispersion correction	-0.022588812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.44113	-19.67211	-1.23098
y	-13.50429	12.54558	-0.95871
z	5.79774	-4.64345	1.15429
μ [Debye]			4.93321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87883556	Eh
Final Single Point Energy	-1094.90142438
CPCM Dielectric	-0.03048268	Eh
Nuclear Repulsion	2068.80449438	Eh
Dispersion correction	-0.022588812	Eh

Report data

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