Tetramethrin_1R_CONF97_water

Title:	Tetramethrin_1R_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464159
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF97_water
O	0.353637	-1.149023	0.353270
O	1.441936	-0.476634	2.199299
O	-1.410286	1.225130	1.469948
O	-2.969743	-2.485291	-0.634718
N	-1.933382	-0.850542	0.623201
C	2.809425	1.443523	0.117225
C	3.744658	0.345521	0.488593
C	2.344256	-0.008397	0.035024
C	2.284467	2.361698	1.193452
C	2.978809	2.132005	-1.215158
C	4.918274	0.001184	-0.356134
C	1.369462	-0.544300	0.994938
C	5.338687	-1.233276	-0.643196
C	-0.788003	-1.562644	1.091946
C	6.552692	-1.463128	-1.490677
C	4.661295	-2.476814	-0.157657
C	-3.360465	0.872403	0.073479
C	-3.818443	-0.219916	-0.540132
C	-3.993203	2.212191	0.016664
C	-5.036081	-0.277734	-1.384618
C	-5.415473	2.080469	-0.531094
C	-5.481196	1.142810	-1.736100
C	-2.129449	0.510265	0.815759
C	-2.906922	-1.349900	-0.234521
H	3.898241	0.233689	1.559783
H	2.245427	-0.395505	-0.972687
H	2.920400	3.246933	1.252156
H	2.275589	1.906873	2.181228
H	1.272267	2.701343	0.965710
H	3.305966	1.450777	-2.000440
H	3.714939	2.934921	-1.140903
H	2.036100	2.579192	-1.535294
H	5.488721	0.840761	-0.744666
H	-0.655381	-1.396879	2.158415
H	-0.942915	-2.624950	0.918471
H	6.304945	-2.055058	-2.375503
H	7.310360	-2.029677	-0.943679
H	7.004433	-0.529351	-1.824608
H	3.806715	-2.281735	0.487125
H	5.364674	-3.099349	0.400999
H	4.318431	-3.083740	-0.999672
H	-3.995574	2.674607	1.006030
H	-3.391410	2.866805	-0.621816
H	-4.847810	-0.863580	-2.287022
H	-5.824545	-0.806983	-0.840132
H	-6.069996	1.701356	0.258388
H	-5.792909	3.066346	-0.804460
H	-4.841485	1.532067	-2.532911
H	-6.496332	1.117079	-2.133786

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	1.345113
O1	C14	1.421290
O2	C12	1.208436
O3	C23	1.206727
O4	C24	1.205494
N5	C23	1.388278
N5	C14	1.427832
N5	C24	1.390261
C6	C9	1.508937
C6	C7	1.489357
C6	C10	1.509286
C6	C8	1.526830
C7	C11	1.486441
C7	H25	1.087907
C7	C8	1.513971
C8	C12	1.469303
C8	H26	1.084021
C9	H27	1.091558
C9	H28	1.087495
C9	H29	1.091684
C10	H30	1.089849
C10	H32	1.091404
C10	H31	1.091822
C11	H33	1.086856
C11	C13	1.335306
C13	C16	1.496995
C13	C15	1.498287
C14	H35	1.087467
C14	H34	1.087393
C15	H38	1.089734
C15	H37	1.092815
C15	H36	1.093013
C16	H39	1.088167
C16	H40	1.092881
C16	H41	1.093117
C17	C19	1.482773
C17	C18	1.333950
C17	C23	1.482405
C18	C24	1.483621
C18	C20	1.482950
C19	C21	1.529785
C19	H42	1.092099
C19	H43	1.094683
C20	H45	1.094644
C20	H44	1.092243
C20	C22	1.529579
C21	H46	1.093348
C21	C22	1.528255
C21	H47	1.090477
C22	H48	1.093462
C22	H49	1.090558

Solvation input


CPCM Dielectric	-0.03727446Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86817547	Eh
Nuclear Repulsion	2087.83899849	Eh
Electronic Energy	-3182.70717396	Eh
One Electron Energy	-5638.13970193	Eh
Two Electron Energy	2455.43252797	Eh
Potential Energy	-2184.90290218	Eh
Kinetic Energy	1090.03472671	Eh
Virial Ratio	2.00443422
Dispersion correction	-0.023465987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.28967	-18.46241	-1.17275
y	9.08838	-8.31915	0.76923
z	-10.62109	8.98791	-1.63319
μ [Debye]			5.47186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86817547	Eh
Final Single Point Energy	-1094.89164146
CPCM Dielectric	-0.03727446	Eh
Nuclear Repulsion	2087.83899849	Eh
Dispersion correction	-0.023465987	Eh

Report data

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