Tetramethrin_1R_CONF89_octanol

Title:	Tetramethrin_1R_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404145
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_CONF89_octanol
O	0.354281	1.345930	0.041050
O	1.472038	0.865424	-1.844405
O	-2.839787	2.714101	1.200905
O	-1.568464	-0.551825	-1.687222
N	-1.923454	1.319000	-0.392508
C	2.487385	-1.501215	-0.023497
C	3.569272	-0.481161	-0.218953
C	2.199903	-0.032262	0.248517
C	1.908849	-2.179634	-1.240834
C	2.516544	-2.400458	1.188927
C	4.714337	-0.349943	0.702832
C	1.338662	0.752152	-0.651754
C	5.998336	-0.183490	0.368542
C	-0.697326	1.996975	-0.658419
C	7.051630	-0.056856	1.428534
C	6.520125	-0.109524	-1.033869
C	-3.904283	0.635224	0.561306
C	-3.530911	-0.326099	-0.284540
C	-5.146584	0.623841	1.371861
C	-4.279450	-1.581169	-0.535490
C	-6.083127	-0.470250	0.854936
C	-5.335175	-1.768752	0.555914
C	-2.873044	1.703627	0.547526
C	-2.242419	0.068003	-0.904282
H	3.771954	-0.253815	-1.259908
H	2.104123	0.222748	1.298357
H	2.440289	-3.116163	-1.422573
H	1.989081	-1.582702	-2.146576
H	0.855424	-2.425788	-1.090554
H	2.839247	-1.888309	2.094473
H	3.193177	-3.241776	1.024322
H	1.523110	-2.809899	1.382625
H	4.475650	-0.386394	1.761912
H	-0.508430	2.023961	-1.729573
H	-0.772931	3.016560	-0.286629
H	7.589060	0.891034	1.336697
H	7.802707	-0.846053	1.334446
H	6.634586	-0.109529	2.434395
H	7.242923	-0.909628	-1.215281
H	7.056229	0.829312	-1.195912
H	5.749979	-0.185298	-1.798878
H	-4.891108	0.453094	2.422735
H	-5.632262	1.602041	1.336435
H	-4.746523	-1.532752	-1.524548
H	-3.594652	-2.432081	-0.568637
H	-6.871765	-0.651558	1.586543
H	-6.576491	-0.119597	-0.056143
H	-6.039031	-2.545720	0.254157
H	-4.848462	-2.124544	1.468560

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	1.342220
O1	C14	1.420913
O2	C12	1.205419
O3	C23	1.203772
O4	C24	1.204739
N5	C24	1.388757
N5	C23	1.390440
N5	C14	1.426096
C6	C7	1.499731
C6	C9	1.508929
C6	C10	1.509788
C6	C8	1.521335
C7	C11	1.475832
C7	C8	1.514995
C7	H25	1.084598
C8	C12	1.472253
C8	H26	1.084605
C9	H28	1.087719
C9	H27	1.092037
C9	H29	1.092191
C10	H31	1.092128
C10	H30	1.089242
C10	H32	1.091820
C11	C13	1.337202
C11	H33	1.086255
C13	C15	1.499682
C13	C16	1.498163
C14	H34	1.088017
C14	H35	1.087887
C15	H38	1.090164
C15	H36	1.093508
C15	H37	1.093527
C16	H41	1.088166
C16	H40	1.093196
C16	H39	1.093395
C17	C23	1.484968
C17	C19	1.483388
C17	C18	1.333793
C18	C24	1.483108
C18	C20	1.482730
C19	H42	1.094878
C19	H43	1.092709
C19	C21	1.530150
C20	H44	1.094869
C20	H45	1.092748
C20	C22	1.530002
C21	H47	1.093815
C21	H46	1.090904
C21	C22	1.528056
C22	H48	1.090940
C22	H49	1.093801

Solvation input


CPCM Dielectric	-0.03168047Eh
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	-1094.88017190	Eh
Nuclear Repulsion	2068.50343426	Eh
Electronic Energy	-3163.38360617	Eh
One Electron Energy	-5599.38398022	Eh
Two Electron Energy	2436.00037405	Eh
Potential Energy	-2184.92240015	Eh
Kinetic Energy	1090.04222824	Eh
Virial Ratio	2.00443831
Dispersion correction	-0.022595778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.21779	-20.44489	-1.22710
y	-17.08569	15.99661	-1.08908
z	5.72765	-4.61291	1.11473
μ [Debye]			5.04180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8801719	Eh
Final Single Point Energy	-1094.90276768
CPCM Dielectric	-0.03168047	Eh
Nuclear Repulsion	2068.50343426	Eh
Dispersion correction	-0.022595778	Eh

Report data

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