Tetramethrin_1R_CONF51_octanol

Title:	Tetramethrin_1R_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464060
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_CONF51_octanol
O	0.448331	1.773448	-0.273064
O	1.534137	1.827594	1.690837
O	-2.861914	1.954073	-1.712671
O	-1.121719	-0.091586	1.952777
N	-1.770722	1.253138	0.196597
C	4.049471	1.175765	-0.057517
C	3.505116	-0.088453	0.507919
C	2.571310	0.855102	-0.232720
C	4.500339	2.272054	0.875764
C	4.864037	1.111908	-1.327606
C	3.823791	-1.418656	-0.073576
C	1.504945	1.530683	0.522214
C	2.951073	-2.415193	-0.243435
C	-0.761125	2.256326	0.294755
C	3.369713	-3.724466	-0.838816
C	1.500644	-2.315684	0.119452
C	-3.464216	-0.100001	-0.582646
C	-2.937801	-0.713233	0.478409
C	-4.615279	-0.602435	-1.371884
C	-3.386071	-2.018017	1.023069
C	-5.313663	-1.717855	-0.592298
C	-4.310404	-2.699962	0.012194
C	-2.711006	1.156286	-0.824004
C	-1.837627	0.127334	1.009311
H	3.366341	-0.072881	1.586972
H	2.286254	0.550015	-1.233135
H	5.568699	2.163075	1.073943
H	3.990082	2.258258	1.835818
H	4.350938	3.256803	0.427835
H	4.518434	0.335704	-2.010766
H	5.913320	0.911041	-1.100482
H	4.819527	2.063685	-1.860414
H	4.858715	-1.583618	-0.362037
H	-1.074270	3.124478	-0.280989
H	-0.629045	2.551248	1.333420
H	3.212487	-4.545026	-0.133762
H	4.419908	-3.728370	-1.130996
H	2.772680	-3.960565	-1.723919
H	0.878888	-2.253328	-0.778664
H	1.268742	-1.454764	0.743589
H	1.175590	-3.210315	0.655953
H	-5.308254	0.212421	-1.594934
H	-4.260071	-0.969599	-2.340291
H	-2.523632	-2.648536	1.253848
H	-3.902629	-1.855481	1.974675
H	-5.913843	-1.275033	0.208160
H	-6.007588	-2.244526	-1.248888
H	-3.707258	-3.137943	-0.788438
H	-4.835302	-3.525416	0.495084

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	C14	1.420695
O1	C12	1.344558
O2	C12	1.206104
O3	C23	1.203730
O4	C24	1.204400
N5	C24	1.390113
N5	C14	1.426642
N5	C23	1.391093
C6	C8	1.522656
C6	C10	1.510206
C6	C9	1.508690
C6	C7	1.488048
C7	H25	1.088052
C7	C11	1.486314
C7	C8	1.520143
C8	H26	1.084050
C8	C12	1.470874
C9	H29	1.092104
C9	H28	1.087316
C9	H27	1.092037
C10	H32	1.091671
C10	H31	1.092212
C10	H30	1.090248
C11	C13	1.335505
C11	H33	1.086964
C13	C15	1.497977
C13	C16	1.498444
C14	H35	1.087773
C14	H34	1.087763
C15	H36	1.093225
C15	H37	1.090089
C15	H38	1.093434
C16	H41	1.092638
C16	H40	1.088351
C16	H39	1.094112
C17	C19	1.483335
C17	C23	1.484532
C17	C18	1.333793
C18	C20	1.483261
C18	C24	1.482833
C19	H42	1.092683
C19	H43	1.094895
C19	C21	1.529594
C20	H44	1.092984
C20	H45	1.094899
C20	C22	1.530134
C21	H46	1.094093
C21	H47	1.090883
C21	C22	1.528553
C22	H48	1.093903
C22	H49	1.090906

Solvation input


CPCM Dielectric	-0.03121093Eh
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	-1094.87817951	Eh
Nuclear Repulsion	2124.46333197	Eh
Electronic Energy	-3219.34151148	Eh
One Electron Energy	-5711.19247908	Eh
Two Electron Energy	2491.85096759	Eh
Potential Energy	-2184.91131626	Eh
Kinetic Energy	1090.03313675	Eh
Virial Ratio	2.00444486
Dispersion correction	-0.024364277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.38381	-15.44026	-1.05645
y	-17.61427	16.03321	-1.58106
z	-5.27471	4.22197	-1.05274
μ [Debye]			5.52459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87817951	Eh
Final Single Point Energy	-1094.90254379
CPCM Dielectric	-0.03121093	Eh
Nuclear Repulsion	2124.46333197	Eh
Dispersion correction	-0.024364277	Eh

Report data

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