Phenothrin_RR_CONF73_octanol

Title:	Phenothrin_RR_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417309
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF73_octanol
O	0.462311	-2.447418	-0.298030
O	-0.349665	-1.095147	-1.889861
O	3.269807	1.610244	1.102110
C	-2.226208	-0.294411	0.530878
C	-2.986573	-1.107935	-0.472476
C	-1.666541	-1.623141	0.039220
C	-2.700534	-0.277458	1.962325
C	-1.611084	1.010788	0.090266
C	-4.231832	-1.839857	-0.123420
C	-0.483615	-1.673052	-0.838210
C	-5.466800	-1.354141	-0.273945
C	-6.675526	-2.168427	0.074334
C	-5.752433	0.018900	-0.799055
C	1.710442	-2.602680	-0.964711
C	2.772903	-1.702692	-0.394552
C	2.476900	-0.434864	0.093915
C	4.089658	-2.151684	-0.387663
C	3.501033	0.377044	0.564846
C	5.101621	-1.334138	0.091990
C	4.817082	-0.063834	0.566407
C	2.266642	2.415005	0.636729
C	1.997494	2.566419	-0.718728
C	1.562766	3.146650	1.583443
C	1.011102	3.457395	-1.116965
C	0.588292	4.043410	1.169268
C	0.303841	4.199421	-0.180271
H	-2.951012	-0.706781	-1.481954
H	-1.713510	-2.424979	0.768665
H	-1.889251	0.015494	2.632136
H	-3.069508	-1.247829	2.294469
H	-3.510943	0.444286	2.089054
H	-1.362058	1.031015	-0.968550
H	-0.703678	1.231903	0.657392
H	-2.314452	1.825909	0.273662
H	-4.117124	-2.844013	0.275317
H	-7.329302	-2.291463	-0.793362
H	-7.274910	-1.673535	0.843248
H	-6.413314	-3.161455	0.439563
H	-6.294038	-0.031147	-1.747795
H	-4.854829	0.614331	-0.959162
H	-6.396726	0.568380	-0.107761
H	1.602925	-2.431633	-2.038039
H	1.995264	-3.646014	-0.827506
H	1.458759	-0.067917	0.117493
H	4.323245	-3.144790	-0.752088
H	6.123630	-1.690051	0.100964
H	5.603553	0.577425	0.943699
H	2.550395	2.005293	-1.461703
H	1.786663	3.020988	2.635550
H	0.801075	3.575197	-2.172370
H	0.046412	4.617536	1.909866
H	-0.460028	4.895658	-0.500461

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	1.423517
O1	C10	1.336493
O2	C10	1.207430
O3	C18	1.364881
O3	C21	1.367684
C4	C8	1.508662
C4	C7	1.508083
C4	C6	1.523312
C4	C5	1.498898
C5	C6	1.506570
C5	H27	1.086846
C5	C9	1.486008
C6	H28	1.085007
C6	C10	1.473665
C7	H31	1.092583
C7	H29	1.092084
C7	H30	1.089991
C8	H34	1.092146
C8	H33	1.092662
C8	H32	1.087894
C9	C11	1.335561
C9	H35	1.086498
C11	C12	1.498459
C11	C13	1.497521
C12	H37	1.093347
C12	H38	1.090070
C12	H36	1.093370
C13	H40	1.088974
C13	H41	1.093128
C13	H39	1.093594
C14	C15	1.504621
C14	H42	1.092177
C14	H43	1.090181
C15	C17	1.391217
C15	C16	1.390541
C16	C18	1.389179
C16	H44	1.082505
C17	H45	1.083341
C17	C19	1.386549
C18	C20	1.387934
C19	C20	1.385535
C19	H46	1.082246
C20	H47	1.082635
C21	C22	1.390191
C21	C23	1.388169
C22	H48	1.082854
C22	C24	1.387588
C23	H49	1.082982
C23	C25	1.387559
C24	H50	1.082529
C24	C26	1.388602
C25	H51	1.082469
C25	C26	1.387987
C26	H52	1.082018

Solvation input


CPCM Dielectric	-0.02433629Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86910361	Eh
Nuclear Repulsion	2287.36482496	Eh
Electronic Energy	-3405.23392857	Eh
One Electron Energy	-6064.33406643	Eh
Two Electron Energy	2659.10013786	Eh
Potential Energy	-2230.66443848	Eh
Kinetic Energy	1112.79533487	Eh
Virial Ratio	2.00455948
Dispersion correction	-0.027118929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.20533	31.60420	-0.60113
y	-0.87030	0.54782	-0.32248
z	2.12941	-1.67252	0.45688
μ [Debye]			2.08690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86910361	Eh
Final Single Point Energy	-1117.89622254
CPCM Dielectric	-0.02433629	Eh
Nuclear Repulsion	2287.36482496	Eh
Dispersion correction	-0.027118929	Eh

Report data

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