Phenothrin_RS_CONF690_octanol

Title:	Phenothrin_RS_CONF690_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462301
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF690_octanol
O	-1.676452	1.782538	-0.701562
O	-1.537873	0.750606	1.271606
O	3.941124	-0.228702	-0.124381
C	-4.126071	-0.682040	0.185016
C	-4.629802	0.397342	1.092784
C	-3.596228	0.733927	0.021246
C	-5.049737	-1.144364	-0.916264
C	-3.242021	-1.784782	0.711512
C	-4.345401	0.443447	2.539314
C	-2.190285	1.065661	0.305813
C	-5.216054	0.784957	3.496631
C	-4.797559	0.781719	4.937043
C	-6.639711	1.197595	3.272247
C	-0.284579	2.074293	-0.656742
C	0.571300	0.865245	-0.923607
C	1.865664	0.836564	-0.417214
C	0.123681	-0.187605	-1.714804
C	2.698556	-0.236058	-0.696194
C	0.963129	-1.261688	-1.975593
C	2.253556	-1.299370	-1.471518
C	5.032704	-0.591440	-0.863991
C	6.032284	-1.299436	-0.210744
C	5.180671	-0.224214	-2.196519
C	7.189698	-1.638043	-0.897023
C	6.339447	-0.578615	-2.872242
C	7.347464	-1.285534	-2.230313
H	-5.607134	0.777448	0.817311
H	-3.993164	1.266221	-0.835328
H	-4.482565	-1.534941	-1.764061
H	-5.682474	-0.335680	-1.284286
H	-5.705087	-1.942314	-0.560387
H	-2.589408	-2.163186	-0.078140
H	-3.863352	-2.617156	1.048218
H	-2.611824	-1.494228	1.547293
H	-3.347206	0.169924	2.856985
H	-5.390799	0.068850	5.516638
H	-4.959188	1.760693	5.396828
H	-3.746191	0.522523	5.062435
H	-6.784314	2.247052	3.543534
H	-7.309587	0.621024	3.915062
H	-6.984213	1.072038	2.247795
H	-0.010623	2.541407	0.291878
H	-0.134107	2.818311	-1.440396
H	2.229402	1.647805	0.203355
H	-0.876094	-0.184788	-2.129731
H	0.606637	-2.085192	-2.580938
H	2.895447	-2.147341	-1.674654
H	5.904776	-1.578287	0.827907
H	4.408914	0.338817	-2.706394
H	7.967940	-2.188837	-0.384545
H	6.454338	-0.290250	-3.909286
H	8.248911	-1.556331	-2.764046

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	1.338933
O1	C14	1.422828
O2	C10	1.207335
O3	C18	1.367845
O3	C21	1.367534
C4	C8	1.508238
C4	C7	1.509874
C4	C5	1.497616
C4	C6	1.520696
C5	C9	1.474944
C5	C6	1.526355
C5	H27	1.084225
C6	C10	1.472312
C6	H28	1.083796
C7	H29	1.092243
C7	H30	1.090764
C7	H31	1.092180
C8	H33	1.091911
C8	H34	1.086324
C8	H32	1.092082
C9	H35	1.082646
C9	C11	1.338328
C11	C13	1.499139
C11	C12	1.499978
C12	H38	1.090083
C12	H37	1.093580
C12	H36	1.093639
C13	H39	1.093557
C13	H40	1.092877
C13	H41	1.088094
C14	H42	1.092304
C14	C15	1.505172
C14	H43	1.091017
C15	C17	1.390988
C15	C16	1.390192
C16	C18	1.386383
C16	H44	1.084215
C17	H45	1.082461
C17	C19	1.387926
C18	C20	1.389167
C19	C20	1.385898
C19	H46	1.082445
C20	H47	1.082748
C21	C22	1.388218
C21	C23	1.390101
C22	C24	1.387530
C22	H48	1.082964
C23	H49	1.082860
C23	C25	1.387431
C24	H50	1.082436
C24	C26	1.388098
C25	H51	1.082504
C25	C26	1.388490
C26	H52	1.082039

Solvation input


CPCM Dielectric	-0.02634291Eh
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	-1117.86720673	Eh
Nuclear Repulsion	2165.07525050	Eh
Electronic Energy	-3282.94245723	Eh
One Electron Energy	-5820.07445112	Eh
Two Electron Energy	2537.13199389	Eh
Potential Energy	-2230.66492239	Eh
Kinetic Energy	1112.79771566	Eh
Virial Ratio	2.00455563
Dispersion correction	-0.023450042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.72959	31.96097	-0.76862
y	-3.69981	3.68512	-0.01469
z	10.43820	-11.69599	-1.25779
μ [Debye]			3.74692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86720673	Eh
Final Single Point Energy	-1117.89065677
CPCM Dielectric	-0.02634291	Eh
Nuclear Repulsion	2165.0752505	Eh
Dispersion correction	-0.023450042	Eh

Report data

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