Tetramethrin_RR_CONF24_water

Title:	Tetramethrin_RR_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464360
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_RR_CONF24_water
O	-0.597505	1.337842	1.525423
O	-0.212154	-0.855057	1.290646
O	2.777738	-0.511499	2.095344
O	1.088993	2.815257	-0.501757
N	1.726192	1.294438	1.109432
C	-2.257348	-0.036261	-1.097747
C	-2.756263	-1.139877	-0.221928
C	-2.221150	0.116340	0.417389
C	-0.974332	-0.244869	-1.865403
C	-3.244297	0.851824	-1.813095
C	-4.197776	-1.486747	-0.116542
C	-0.926486	0.103627	1.117307
C	-4.760461	-2.068102	0.945870
C	0.696909	1.554406	2.070312
C	-6.213437	-2.431680	0.963079
C	-4.003590	-2.404115	2.193455
C	3.229099	0.124513	-0.192358
C	2.750552	1.112616	-0.949164
C	4.224606	-0.882020	-0.632895
C	3.144440	1.382615	-2.352547
C	4.344842	-0.843112	-2.157761
C	4.406544	0.587348	-2.691155
C	2.587518	0.199531	1.141867
C	1.759951	1.875157	-0.153243
H	-2.078803	-1.987410	-0.150183
H	-2.942636	0.820256	0.818500
H	-0.275636	-0.909723	-1.359348
H	-1.195677	-0.689457	-2.837596
H	-0.466768	0.704761	-2.048172
H	-2.797584	1.825690	-2.020874
H	-3.536995	0.412889	-2.768864
H	-4.150517	1.023388	-1.232590
H	-4.819976	-1.279083	-0.982586
H	0.875849	0.938897	2.951060
H	0.703783	2.599536	2.366838
H	-6.345195	-3.505889	1.116086
H	-6.731656	-1.937659	1.789002
H	-6.717417	-2.158989	0.036028
H	-4.442205	-1.897417	3.057048
H	-4.063613	-3.474877	2.404430
H	-2.950562	-2.131508	2.146278
H	5.189175	-0.670124	-0.161271
H	3.933378	-1.877506	-0.290643
H	2.318630	1.102977	-3.014729
H	3.304104	2.452262	-2.505385
H	5.232882	-1.395671	-2.466547
H	3.486059	-1.357348	-2.598258
H	4.550796	0.577321	-3.771743
H	5.275704	1.094554	-2.263963

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	1.340923
O1	C14	1.421025
O2	C12	1.208053
O3	C23	1.204519
O4	C24	1.206414
N5	C24	1.390224
N5	C14	1.431886
N5	C23	1.393469
C6	C7	1.494638
C6	C8	1.523232
C6	C9	1.509617
C6	C10	1.508140
C7	C8	1.507698
C7	C11	1.486400
C7	H25	1.087388
C8	C12	1.471802
C8	H26	1.084864
C9	H29	1.092164
C9	H28	1.091701
C9	H27	1.089173
C10	H32	1.089796
C10	H30	1.091393
C10	H31	1.091710
C11	C13	1.335405
C11	H33	1.086411
C13	C15	1.497873
C13	C16	1.497407
C14	H34	1.089306
C14	H35	1.086403
C15	H36	1.093022
C15	H38	1.089853
C15	H37	1.093049
C16	H40	1.092998
C16	H41	1.088765
C16	H39	1.093123
C17	C23	1.482366
C17	C19	1.482638
C17	C18	1.333458
C18	C20	1.482407
C18	C24	1.481975
C19	H43	1.092219
C19	C21	1.530094
C19	H42	1.094405
C20	C22	1.529710
C20	H45	1.092244
C20	H44	1.094826
C21	C22	1.527918
C21	H46	1.090544
C21	H47	1.093611
C22	H49	1.093247
C22	H48	1.090220

Solvation input


CPCM Dielectric	-0.03833458Eh
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	-1094.86713948	Eh
Nuclear Repulsion	2161.79149451	Eh
Electronic Energy	-3256.65863399	Eh
One Electron Energy	-5786.15352647	Eh
Two Electron Energy	2529.49489248	Eh
Potential Energy	-2184.91214554	Eh
Kinetic Energy	1090.04500605	Eh
Virial Ratio	2.00442379
Dispersion correction	-0.025959254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.53102	17.72352	0.19250
y	-11.46623	11.66753	0.20130
z	-13.38878	11.98378	-1.40500
μ [Debye]			3.64073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86713948	Eh
Final Single Point Energy	-1094.89309874
CPCM Dielectric	-0.03833458	Eh
Nuclear Repulsion	2161.79149451	Eh
Dispersion correction	-0.025959254	Eh

Report data

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