Tetramethrin_1R_CONF177_octanol

Title:	Tetramethrin_1R_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404175
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_CONF177_octanol
O	0.328814	0.586630	0.515605
O	1.852551	1.067052	2.070148
O	-2.545540	2.507937	0.113515
O	-1.919868	-1.876598	1.125859
N	-1.931550	0.411794	0.853651
C	3.702829	1.501692	-0.443444
C	3.975144	0.169016	0.161830
C	2.540723	0.557489	-0.169386
C	3.909422	2.739393	0.394775
C	4.002553	1.727049	-1.906091
C	4.643060	-0.934495	-0.571517
C	1.585083	0.772722	0.928230
C	4.631856	-2.215644	-0.193377
C	-0.703089	0.725616	1.491360
C	5.379539	-3.261718	-0.961965
C	3.893549	-2.712646	1.011027
C	-3.857772	0.539193	-0.400509
C	-3.675556	-0.748187	-0.102769
C	-4.988769	1.079388	-1.193045
C	-4.580376	-1.853507	-0.501055
C	-5.704869	-0.068509	-1.907005
C	-5.909001	-1.274379	-0.990919
C	-2.741222	1.322567	0.184166
C	-2.428370	-0.876817	0.689890
H	4.184079	0.201050	1.227905
H	2.111863	0.097882	-1.052558
H	3.226802	3.537182	0.094928
H	4.926983	3.108886	0.251218
H	3.777506	2.565044	1.460241
H	3.397348	2.547961	-2.295548
H	3.796632	0.850950	-2.520926
H	5.051453	1.995883	-2.048987
H	5.202330	-0.667106	-1.463411
H	-0.743091	1.746509	1.870755
H	-0.541589	0.042816	2.325296
H	4.702665	-4.033142	-1.338971
H	6.105010	-3.773908	-0.324019
H	5.918575	-2.842431	-1.811711
H	3.248591	-1.960830	1.463470
H	4.591671	-3.058924	1.777959
H	3.270676	-3.572648	0.753018
H	-5.675232	1.610564	-0.525602
H	-4.631713	1.823073	-1.909604
H	-4.100686	-2.445505	-1.287431
H	-4.737306	-2.538024	0.335966
H	-6.666719	0.280869	-2.285019
H	-5.117789	-0.370878	-2.779163
H	-6.474324	-2.048278	-1.511991
H	-6.510754	-0.975527	-0.127767

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	1.426968
O1	C12	1.335328
O2	C12	1.209192
O3	C23	1.203489
O4	C24	1.203414
N5	C23	1.390427
N5	C14	1.419251
N5	C24	1.390743
C6	C7	1.488804
C6	C8	1.522208
C6	C10	1.509952
C6	C9	1.509038
C7	C8	1.522557
C7	H25	1.086828
C7	C11	1.483795
C8	H26	1.084044
C8	C12	1.471168
C9	H28	1.092046
C9	H27	1.091946
C9	H29	1.087666
C10	H31	1.089943
C10	H32	1.092191
C10	H30	1.091717
C11	H33	1.086165
C11	C13	1.335836
C13	C16	1.497564
C13	C15	1.498008
C14	H34	1.089846
C14	H35	1.089838
C15	H37	1.093445
C15	H38	1.090151
C15	H36	1.093338
C16	H40	1.093374
C16	H39	1.088992
C16	H41	1.092768
C17	C23	1.483982
C17	C19	1.482929
C17	C18	1.333866
C18	C24	1.483350
C18	C20	1.482924
C19	H43	1.092709
C19	H42	1.094924
C19	C21	1.529773
C20	H44	1.094966
C20	C22	1.529902
C20	H45	1.092609
C21	H46	1.090924
C21	H47	1.093960
C21	C22	1.528073
C22	H49	1.093824
C22	H48	1.090883

Solvation input


CPCM Dielectric	-0.02950634Eh
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	-1094.88049828	Eh
Nuclear Repulsion	2049.27409337	Eh
Electronic Energy	-3144.15459164	Eh
One Electron Energy	-5560.63848627	Eh
Two Electron Energy	2416.48389463	Eh
Potential Energy	-2184.92180459	Eh
Kinetic Energy	1090.04130632	Eh
Virial Ratio	2.00443946
Dispersion correction	-0.022057935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.20742	-18.57093	-1.36350
y	-7.39884	6.66166	-0.73718
z	-11.47055	9.92040	-1.55015
μ [Debye]			5.57201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.88049828	Eh
Final Single Point Energy	-1094.90255621
CPCM Dielectric	-0.02950634	Eh
Nuclear Repulsion	2049.27409337	Eh
Dispersion correction	-0.022057935	Eh

Report data

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