Tetramethrin_1R_CONF138_octanol

Title:	Tetramethrin_1R_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408332
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_CONF138_octanol
O	0.277638	1.268032	-0.797083
O	1.378241	2.072663	0.983967
O	-1.594956	0.219232	1.586004
O	-2.999171	1.615766	-2.502167
N	-2.013781	1.185582	-0.460060
C	3.809012	0.683945	-0.460481
C	3.343794	-0.154628	0.688902
C	2.336228	0.319056	-0.332035
C	4.286029	2.087854	-0.185816
C	4.543816	0.015949	-1.596518
C	3.645517	-1.604883	0.792869
C	1.316926	1.310058	0.051982
C	4.652333	-2.120854	1.502834
C	-0.879229	2.046152	-0.519471
C	4.874737	-3.600369	1.581450
C	5.628549	-1.288445	2.275969
C	-3.512697	-0.414368	0.245470
C	-3.928751	0.006441	-0.949694
C	-4.193660	-1.437474	1.075717
C	-5.142803	-0.478166	-1.650466
C	-5.612960	-1.657943	0.549452
C	-5.651780	-1.753879	-0.975538
C	-2.272162	0.320116	0.595285
C	-2.973309	1.026944	-1.452414
H	3.301499	0.379411	1.634130
H	1.991785	-0.422034	-1.045330
H	4.093325	2.745251	-1.036337
H	5.365433	2.079344	-0.019696
H	3.828130	2.534026	0.694356
H	5.602625	-0.097844	-1.354040
H	4.476411	0.617414	-2.505226
H	4.151006	-0.974404	-1.824805
H	2.990766	-2.284096	0.254157
H	-1.020574	2.758923	-1.329735
H	-0.775588	2.592133	0.416056
H	4.846308	-3.947278	2.617993
H	5.860673	-3.870301	1.193530
H	4.127177	-4.160767	1.019858
H	5.497005	-0.217686	2.126839
H	6.654531	-1.538022	1.993183
H	5.548955	-1.489046	3.348052
H	-3.618284	-2.368413	1.042228
H	-4.208066	-1.131203	2.124349
H	-5.907181	0.305555	-1.626168
H	-4.929153	-0.654582	-2.707308
H	-6.028061	-2.565839	0.989455
H	-6.250440	-0.832314	0.878492
H	-6.670124	-1.959082	-1.308850
H	-5.040748	-2.600716	-1.300520

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	1.421577
O1	C12	1.342683
O2	C12	1.205787
O3	C23	1.204288
O4	C24	1.203894
N5	C14	1.425243
N5	C23	1.389081
N5	C24	1.389470
C6	C8	1.522739
C6	C10	1.508886
C6	C7	1.496901
C6	C9	1.507961
C7	C8	1.510589
C7	H25	1.086482
C7	C11	1.484953
C8	H26	1.084733
C8	C12	1.472593
C9	H29	1.087862
C9	H28	1.092145
C9	H27	1.092104
C10	H31	1.091812
C10	H30	1.092163
C10	H32	1.089593
C11	C13	1.335648
C11	H33	1.086388
C13	C15	1.498202
C13	C16	1.497879
C14	H35	1.088139
C14	H34	1.088370
C15	H36	1.093424
C15	H38	1.090081
C15	H37	1.093350
C16	H39	1.089068
C16	H41	1.093589
C16	H40	1.093113
C17	C18	1.333641
C17	C19	1.483161
C17	C23	1.483497
C18	C24	1.485605
C18	C20	1.483188
C19	C21	1.529697
C19	H43	1.092538
C19	H42	1.094909
C20	C22	1.530369
C20	H45	1.092558
C20	H44	1.095026
C21	H47	1.093760
C21	H46	1.090957
C21	C22	1.528498
C22	H49	1.093666
C22	H48	1.090976

Solvation input


CPCM Dielectric	-0.03107377Eh
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	-1094.87897366	Eh
Nuclear Repulsion	2051.36400080	Eh
Electronic Energy	-3146.24297446	Eh
One Electron Energy	-5565.08870697	Eh
Two Electron Energy	2418.84573252	Eh
Potential Energy	-2184.91542288	Eh
Kinetic Energy	1090.03644922	Eh
Virial Ratio	2.00444253
Dispersion correction	-0.022479933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.34581	-23.19760	-0.85179
y	-16.08657	14.54144	-1.54513
z	3.92180	-4.40738	-0.48558
μ [Debye]			4.65140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87897366	Eh
Final Single Point Energy	-1094.90145359
CPCM Dielectric	-0.03107377	Eh
Nuclear Repulsion	2051.3640008	Eh
Dispersion correction	-0.022479933	Eh

Report data

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