Resmethrin_RR_CONF118_octanol

Title:	Resmethrin_RR_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409469
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF118_octanol
O	1.612448	-1.887489	-0.359402
O	0.740158	-0.650919	-2.005259
O	-2.224746	-2.653112	1.489023
C	1.811703	1.624371	-0.061881
C	2.592508	1.559662	-1.330731
C	2.375249	0.289805	-0.534380
C	2.457716	2.193383	1.177600
C	0.326551	1.887482	-0.126727
C	3.955964	2.132540	-1.468270
C	1.490982	-0.765040	-1.063802
C	4.837317	1.773209	-2.405154
C	6.186680	2.417418	-2.499474
C	4.565674	0.709554	-3.424274
C	0.720119	-2.978337	-0.649189
C	-0.616073	-2.748578	-0.036502
C	-1.750036	-2.070583	-0.592347
C	-0.973962	-3.079215	1.227009
C	-2.693584	-2.037857	0.377085
C	-4.029699	-1.395663	0.466414
C	-3.968044	-0.141794	1.308181
C	-3.398195	1.018019	0.787660
C	-4.427213	-0.133075	2.620244
C	-3.292788	2.164054	1.561259
C	-4.323016	1.013918	3.398460
C	-3.755075	2.164661	2.871900
H	1.983596	1.609124	-2.229873
H	3.216631	-0.074402	0.045042
H	2.381488	3.282929	1.188564
H	3.512797	1.932941	1.262423
H	1.956266	1.821092	2.073091
H	-0.127140	1.552839	-1.057534
H	0.137887	2.959888	-0.041510
H	-0.193855	1.397342	0.698759
H	4.239353	2.911448	-0.766191
H	6.983287	1.676855	-2.387202
H	6.334556	2.880943	-3.478648
H	6.332063	3.185261	-1.739435
H	3.586236	0.245838	-3.316677
H	4.633135	1.115750	-4.437208
H	5.316657	-0.082902	-3.362309
H	1.202189	-3.848861	-0.207213
H	0.650565	-3.143311	-1.724899
H	-1.844841	-1.657410	-1.583571
H	-0.459041	-3.600837	2.019456
H	-4.763023	-2.092250	0.880495
H	-4.356774	-1.154655	-0.546294
H	-3.030574	1.023164	-0.232415
H	-4.872905	-1.027915	3.038876
H	-2.847085	3.057093	1.140969
H	-4.685450	1.005826	4.418714
H	-3.673029	3.057991	3.477865

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	1.330724
O1	C14	1.438811
O2	C10	1.209587
O3	C17	1.347099
O3	C18	1.354531
C4	C7	1.509113
C4	C6	1.523780
C4	C5	1.491249
C4	C8	1.509672
C5	H26	1.087050
C5	C6	1.514567
C5	C9	1.485301
C6	C10	1.474759
C6	H27	1.084574
C7	H28	1.092264
C7	H29	1.090055
C7	H30	1.091768
C8	H31	1.088220
C8	H32	1.092205
C8	H33	1.092010
C9	H34	1.086242
C9	C11	1.335535
C11	C12	1.498226
C11	C13	1.497918
C12	H37	1.090128
C12	H36	1.093391
C12	H35	1.093445
C13	H39	1.093426
C13	H40	1.093527
C13	H38	1.088994
C14	H42	1.090507
C14	H41	1.088828
C14	C15	1.487812
C15	C16	1.433357
C15	C17	1.354203
C16	H43	1.078065
C16	C18	1.353201
C17	H44	1.079447
C18	C19	1.485125
C19	H45	1.092914
C19	H46	1.091165
C19	C20	1.511476
C20	C22	1.390116
C20	C21	1.393139
C21	H47	1.084308
C21	C23	1.386709
C22	C24	1.389989
C22	H48	1.083805
C23	H49	1.082965
C23	C25	1.389780
C24	C25	1.387095
C24	H50	1.082747
C25	H51	1.082573

Solvation input


CPCM Dielectric	-0.02392202Eh
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	-1079.75287184	Eh
Nuclear Repulsion	2139.73093316	Eh
Electronic Energy	-3219.48380501	Eh
One Electron Energy	-5718.94127594	Eh
Two Electron Energy	2499.45747094	Eh
Potential Energy	-2154.61811484	Eh
Kinetic Energy	1074.86524300	Eh
Virial Ratio	2.00454720
Dispersion correction	-0.024827627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.21198	-19.72515	0.48683
y	16.67200	-16.74614	-0.07414
z	-6.33411	6.81475	0.48064
μ [Debye]			1.74908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75287184	Eh
Final Single Point Energy	-1079.77769947
CPCM Dielectric	-0.02392202	Eh
Nuclear Repulsion	2139.73093316	Eh
Dispersion correction	-0.024827627	Eh

Report data

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