Phenothrin_RS_CONF1102_octanol

Title:	Phenothrin_RS_CONF1102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410230
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_CONF1102_octanol
O	-1.197264	0.503376	0.516604
O	-3.004736	1.062223	1.697098
O	3.550505	-0.928497	0.264795
C	-4.080994	-1.763925	0.928210
C	-4.487124	-0.875810	-0.194967
C	-3.032159	-0.878190	0.279073
C	-3.926991	-3.236545	0.627649
C	-4.571924	-1.501634	2.330303
C	-5.385223	0.290509	-0.001641
C	-2.457828	0.314623	0.921844
C	-5.325479	1.426828	-0.699291
C	-6.296250	2.541595	-0.459956
C	-4.281606	1.699271	-1.738692
C	-0.500727	1.627864	1.045690
C	0.939670	1.551337	0.633236
C	1.606986	0.334169	0.557823
C	1.637801	2.729524	0.390323
C	2.962846	0.303674	0.261670
C	2.994938	2.687092	0.107640
C	3.672522	1.479287	0.048053
C	4.617598	-1.210663	-0.542023
C	4.695816	-0.775832	-1.859874
C	5.609130	-2.020874	-0.005407
C	5.786674	-1.148545	-2.632135
C	6.686133	-2.397838	-0.794388
C	6.784747	-1.958750	-2.107371
H	-4.594662	-1.369964	-1.157698
H	-2.338900	-1.392842	-0.376124
H	-3.586619	-3.411443	-0.393969
H	-4.879915	-3.755536	0.751711
H	-3.205719	-3.701969	1.302625
H	-4.741020	-0.451803	2.551955
H	-3.860712	-1.885304	3.064502
H	-5.516747	-2.026226	2.488492
H	-6.163157	0.186624	0.749762
H	-6.856251	2.777812	-1.368744
H	-5.775409	3.458989	-0.172034
H	-7.013535	2.302148	0.325133
H	-4.735585	2.084220	-2.655212
H	-3.694325	0.821021	-2.001942
H	-3.587673	2.471684	-1.393508
H	-0.568926	1.634067	2.137216
H	-0.951458	2.555494	0.683339
H	1.089134	-0.599869	0.738577
H	1.123339	3.681917	0.429281
H	3.537084	3.607176	-0.068368
H	4.734336	1.464093	-0.160631
H	3.918557	-0.155327	-2.287787
H	5.531803	-2.358251	1.020772
H	5.849540	-0.804561	-3.656548
H	7.454841	-3.033669	-0.374164
H	7.629770	-2.248291	-2.718064

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	1.424629
O1	C10	1.337486
O2	C10	1.207904
O3	C21	1.367209
O3	C18	1.365137
C4	C8	1.508534
C4	C7	1.510849
C4	C5	1.488360
C4	C6	1.518539
C5	H27	1.087476
C5	C6	1.530243
C5	C9	1.484674
C6	H28	1.083862
C6	C10	1.471670
C7	H30	1.092157
C7	H29	1.090938
C7	H31	1.091991
C8	H32	1.086217
C8	H34	1.092205
C8	H33	1.091821
C9	H35	1.086545
C9	C11	1.334731
C11	C12	1.497459
C11	C13	1.498082
C12	H37	1.093520
C12	H38	1.090045
C12	H36	1.093296
C13	H41	1.094220
C13	H40	1.088817
C13	H39	1.092836
C14	C15	1.500239
C14	H43	1.093140
C14	H42	1.093672
C15	C16	1.390142
C15	C17	1.390870
C16	C18	1.388162
C16	H44	1.083176
C17	H45	1.083163
C17	C19	1.386914
C18	C20	1.389726
C19	H46	1.082338
C19	C20	1.386169
C20	H47	1.082233
C21	C23	1.388357
C21	C22	1.389938
C22	H48	1.082713
C22	C24	1.387542
C23	H49	1.082980
C23	C25	1.387274
C24	H50	1.082451
C24	C26	1.388510
C25	C26	1.387965
C25	H51	1.082488
C26	H52	1.082055

Solvation input


CPCM Dielectric	-0.02531534Eh
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	-1117.86665419	Eh
Nuclear Repulsion	2165.24641449	Eh
Electronic Energy	-3283.11306868	Eh
One Electron Energy	-5820.13186529	Eh
Two Electron Energy	2537.01879661	Eh
Potential Energy	-2230.66536090	Eh
Kinetic Energy	1112.79870671	Eh
Virial Ratio	2.00455424
Dispersion correction	-0.023378041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.41862	30.01619	0.59757
y	-0.17571	0.10227	-0.07343
z	-2.50168	1.49745	-1.00424
μ [Debye]			2.97616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86665419	Eh
Final Single Point Energy	-1117.89003223
CPCM Dielectric	-0.02531534	Eh
Nuclear Repulsion	2165.24641449	Eh
Dispersion correction	-0.023378041	Eh

Report data

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