Phenothrin_RS_CONF989_octanol

Title:	Phenothrin_RS_CONF989_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410033
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_RS_CONF989_octanol
O	-1.938070	1.391365	-0.594119
O	-4.017303	2.182883	-0.563372
O	3.001167	1.104183	0.576568
C	-2.972988	-1.407031	-0.580688
C	-3.055079	-1.015373	0.860413
C	-3.697393	-0.127963	-0.200093
C	-3.891405	-2.518139	-1.035824
C	-1.658198	-1.408541	-1.323806
C	-1.906700	-0.544260	1.679418
C	-3.248311	1.252013	-0.469673
C	-0.879980	-1.299251	2.078650
C	0.193243	-0.742232	2.964582
C	-0.703791	-2.736075	1.698491
C	-1.406147	2.704474	-0.797418
C	0.063661	2.544487	-1.045665
C	0.864077	1.895216	-0.108535
C	0.637914	3.025678	-2.215174
C	2.213856	1.727395	-0.360104
C	1.997998	2.866569	-2.447693
C	2.794444	2.208344	-1.525150
C	3.167041	-0.247487	0.508378
C	2.521632	-1.059442	-0.416841
C	4.034760	-0.801856	1.445149
C	2.751056	-2.430572	-0.392460
C	4.251843	-2.169503	1.453878
C	3.611977	-2.994260	0.536243
H	-3.802200	-1.561557	1.432889
H	-4.778788	-0.186960	-0.243142
H	-4.848570	-2.502273	-0.512692
H	-3.431995	-3.492750	-0.856227
H	-4.097060	-2.442111	-2.105715
H	-1.779445	-1.035954	-2.342887
H	-1.295383	-2.435326	-1.400488
H	-0.876570	-0.827825	-0.842448
H	-1.951768	0.480324	2.038514
H	0.022724	0.305233	3.213241
H	1.174613	-0.822865	2.489536
H	0.260234	-1.303605	3.900708
H	-0.616040	-3.359606	2.592425
H	0.223382	-2.877383	1.136270
H	-1.524660	-3.127501	1.100214
H	-1.593603	3.315979	0.089181
H	-1.887539	3.188688	-1.648970
H	0.441493	1.514296	0.814499
H	0.021022	3.526580	-2.951039
H	2.437262	3.247888	-3.360021
H	3.853702	2.070997	-1.703371
H	1.844825	-0.648426	-1.154294
H	4.532638	-0.160469	2.161894
H	2.244366	-3.058203	-1.114673
H	4.928729	-2.592518	2.185076
H	3.784383	-4.062276	0.546249

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	C10	1.323494
O1	C14	1.431268
O2	C10	1.211052
O3	C18	1.373174
O3	C21	1.363516
C4	C5	1.495629
C4	C7	1.511688
C4	C8	1.510265
C4	C6	1.518430
C5	C6	1.524709
C5	C9	1.487108
C5	H27	1.088226
C6	C10	1.476036
C6	H28	1.083858
C7	H31	1.092127
C7	H30	1.092327
C7	H29	1.090910
C8	H32	1.091810
C8	H33	1.091697
C8	H34	1.086222
C9	H35	1.086625
C9	C11	1.335497
C11	C13	1.496672
C11	C12	1.498984
C12	H36	1.089996
C12	H37	1.093278
C12	H38	1.093599
C13	H39	1.093439
C13	H41	1.088566
C13	H40	1.093485
C14	H43	1.091486
C14	H42	1.093223
C14	C15	1.499186
C15	C17	1.388907
C15	C16	1.392994
C16	C18	1.383240
C16	H44	1.084283
C17	C19	1.388960
C17	H45	1.083031
C18	C20	1.387705
C19	H46	1.081989
C19	C20	1.385161
C20	H47	1.082892
C21	C23	1.392049
C21	C22	1.389911
C22	H48	1.082053
C22	C24	1.390405
C23	C25	1.384796
C23	H49	1.083043
C24	C26	1.386152
C24	H50	1.082704
C25	H51	1.082482
C25	C26	1.389858
C26	H52	1.081888

Solvation input


CPCM Dielectric	-0.02536606Eh
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	-1117.86330583	Eh
Nuclear Repulsion	2374.98740387	Eh
Electronic Energy	-3492.85070970	Eh
One Electron Energy	-6238.86325279	Eh
Two Electron Energy	2746.01254309	Eh
Potential Energy	-2230.66941075	Eh
Kinetic Energy	1112.80610492	Eh
Virial Ratio	2.00454455
Dispersion correction	-0.031168905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.33524	8.24530	0.91006
y	-18.76248	17.58986	-1.17262
z	3.39014	-3.73582	-0.34568
μ [Debye]			3.87383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86330583	Eh
Final Single Point Energy	-1117.89447474
CPCM Dielectric	-0.02536606	Eh
Nuclear Repulsion	2374.98740387	Eh
Dispersion correction	-0.031168905	Eh

Report data

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