Tetramethrin_1R_CONF208_octanol

Title:	Tetramethrin_1R_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415126
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_CONF208_octanol
O	0.650431	0.507458	-1.476810
O	0.914627	2.530030	-0.556266
O	-1.733641	-1.636643	-1.268381
O	-2.236817	2.831434	-0.594645
N	-1.679637	0.664621	-1.176872
C	2.387534	-0.132057	1.111043
C	2.986444	-0.565859	-0.198663
C	2.493371	0.848249	-0.044761
C	1.039479	-0.683738	1.506730
C	3.299644	0.118683	2.285479
C	4.442276	-0.805422	-0.352968
C	1.287241	1.392174	-0.700776
C	5.024521	-2.006295	-0.407535
C	-0.586867	0.877173	-2.070625
C	6.505286	-2.141504	-0.593961
C	4.279282	-3.300984	-0.294095
C	-3.235717	-0.386329	0.161113
C	-3.371971	0.924308	0.364544
C	-4.037718	-1.442769	0.825558
C	-4.356617	1.546236	1.282932
C	-4.778128	-0.841904	2.021879
C	-5.407537	0.509365	1.684063
C	-2.152428	-0.596510	-0.829012
C	-2.389450	1.643836	-0.486419
H	2.346286	-1.220178	-0.781297
H	3.251023	1.614211	0.090064
H	0.459418	0.051664	2.068295
H	1.171481	-1.555058	2.151281
H	0.442642	-1.006419	0.655681
H	2.820013	0.774934	3.014395
H	4.242001	0.581699	1.995040
H	3.535921	-0.819946	2.791444
H	5.074944	0.074602	-0.430352
H	-0.691582	0.230958	-2.938366
H	-0.588383	1.914225	-2.400800
H	6.999888	-1.173670	-0.676583
H	6.737407	-2.715236	-1.495314
H	6.959068	-2.682721	0.240634
H	4.368840	-3.884186	-1.214549
H	3.219250	-3.175463	-0.079831
H	4.705108	-3.917934	0.501307
H	-4.744715	-1.865870	0.104662
H	-3.395730	-2.269914	1.137433
H	-3.831770	1.927231	2.165051
H	-4.822723	2.415269	0.812693
H	-5.545469	-1.537436	2.364300
H	-4.076542	-0.717142	2.851586
H	-5.978292	0.879765	2.536668
H	-6.118642	0.383012	0.862753

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	1.338087
O1	C14	1.421342
O2	C12	1.206002
O3	C23	1.204286
O4	C24	1.202247
N5	C14	1.427627
N5	C24	1.392631
N5	C23	1.391039
C6	C9	1.509362
C6	C10	1.508017
C6	C8	1.519238
C6	C7	1.504064
C7	C11	1.483458
C7	C8	1.505493
C7	H25	1.085080
C8	H26	1.085777
C8	C12	1.476807
C9	H28	1.091819
C9	H27	1.092082
C9	H29	1.088403
C10	H30	1.091801
C10	H31	1.089392
C10	H32	1.092178
C11	H33	1.086600
C11	C13	1.335696
C13	C16	1.498155
C13	C15	1.498566
C14	H35	1.088345
C14	H34	1.086984
C15	H36	1.090028
C15	H37	1.093383
C15	H38	1.093336
C16	H41	1.092986
C16	H40	1.088730
C16	H39	1.093335
C17	C19	1.483495
C17	C23	1.482578
C17	C18	1.333311
C18	C20	1.483158
C18	C24	1.485667
C19	H43	1.092512
C19	C21	1.529846
C19	H42	1.094783
C20	H45	1.092519
C20	H44	1.094877
C20	C22	1.529850
C21	H47	1.093710
C21	H46	1.090793
C21	C22	1.528464
C22	H49	1.093703
C22	H48	1.090822

Solvation input


CPCM Dielectric	-0.03465290Eh
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	-1094.87765762	Eh
Nuclear Repulsion	2122.39965990	Eh
Electronic Energy	-3217.27731751	Eh
One Electron Energy	-5706.90390787	Eh
Two Electron Energy	2489.62659035	Eh
Potential Energy	-2184.91513973	Eh
Kinetic Energy	1090.03748211	Eh
Virial Ratio	2.00444038
Dispersion correction	-0.024758522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.76713	-16.61842	-0.85129
y	-16.43488	14.77044	-1.66444
z	15.19095	-14.16836	1.02259
μ [Debye]			5.41633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87765762	Eh
Final Single Point Energy	-1094.90241614
CPCM Dielectric	-0.0346529	Eh
Nuclear Repulsion	2122.3996599	Eh
Dispersion correction	-0.024758522	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License