Resmethrin_RS_CONF34_octanol

Title:	Resmethrin_RS_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463384
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF34_octanol
O	2.410611	2.173528	-0.210247
O	1.639054	0.739528	1.313818
O	-1.655044	1.728620	-1.330813
C	3.972120	-1.126505	0.544623
C	3.000546	-1.317043	-0.569495
C	3.428360	0.100732	-0.152181
C	3.605304	-1.466401	1.968470
C	5.421796	-1.428081	0.239899
C	1.616430	-1.803475	-0.356546
C	2.410223	0.996026	0.421320
C	0.639855	-1.734119	-1.265760
C	-0.722019	-2.288124	-0.986312
C	0.811477	-1.112362	-2.619231
C	1.394690	3.112748	0.158257
C	0.030936	2.633496	-0.208774
C	-1.117849	2.571741	0.639816
C	-0.361230	2.112188	-1.394547
C	-2.112469	2.014952	-0.090572
C	-3.505285	1.619951	0.240400
C	-3.643839	0.130194	0.458910
C	-3.006168	-0.481427	1.536907
C	-4.397500	-0.655203	-0.405859
C	-3.128718	-1.845641	1.750171
C	-4.517882	-2.024816	-0.197649
C	-3.885741	-2.623723	0.881824
H	3.439554	-1.603352	-1.520780
H	4.107709	0.590657	-0.841001
H	4.181531	-0.855934	2.666621
H	2.555085	-1.331623	2.207919
H	3.859108	-2.509754	2.166434
H	6.085843	-0.875256	0.908077
H	5.628077	-2.492098	0.374450
H	5.690172	-1.167196	-0.784739
H	1.394250	-2.276265	0.595302
H	-1.021638	-3.008941	-1.751157
H	-1.471700	-1.493063	-1.002907
H	-0.773156	-2.782631	-0.017401
H	1.669292	-0.442509	-2.679996
H	-0.078754	-0.545246	-2.900056
H	0.938786	-1.882186	-3.387409
H	1.661661	4.021695	-0.378951
H	1.446315	3.335753	1.225551
H	-1.182818	2.890909	1.668725
H	0.146410	1.955952	-2.333683
H	-4.188728	1.943825	-0.548966
H	-3.797186	2.155681	1.145936
H	-2.407396	0.115660	2.215972
H	-4.898663	-0.194996	-1.249523
H	-2.628942	-2.304526	2.594015
H	-5.109297	-2.621592	-0.880940
H	-3.980169	-3.689637	1.046963

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	1.431791
O1	C10	1.336184
O2	C10	1.207081
O3	C17	1.350978
O3	C18	1.352561
C4	C6	1.512389
C4	C8	1.511742
C4	C7	1.509113
C4	C5	1.490476
C5	H26	1.086114
C5	C9	1.482478
C5	C6	1.538591
C6	H27	1.084442
C6	C10	1.472093
C7	H30	1.091875
C7	H29	1.085569
C7	H28	1.091844
C8	H32	1.092148
C8	H33	1.090857
C8	H31	1.092262
C9	C11	1.336106
C9	H34	1.085776
C11	C13	1.499306
C11	C12	1.496567
C12	H35	1.092857
C12	H36	1.092895
C12	H37	1.089009
C13	H38	1.090065
C13	H40	1.094958
C13	H39	1.092243
C14	H42	1.091564
C14	H41	1.089060
C14	C15	1.491382
C15	C17	1.353371
C15	C16	1.429554
C16	H43	1.079233
C16	C18	1.353791
C17	H44	1.078927
C18	C19	1.485094
C19	H46	1.091883
C19	C20	1.512058
C19	H45	1.093201
C20	C21	1.393837
C20	C22	1.390208
C21	H47	1.084514
C21	C23	1.386211
C22	C24	1.390569
C22	H48	1.083847
C23	H49	1.082785
C23	C25	1.390152
C24	C25	1.386922
C24	H50	1.082959
C25	H51	1.082756

Solvation input


CPCM Dielectric	-0.02702170Eh
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	-1079.74850659	Eh
Nuclear Repulsion	2246.13050964	Eh
Electronic Energy	-3325.87901624	Eh
One Electron Energy	-5932.58629079	Eh
Two Electron Energy	2606.70727455	Eh
Potential Energy	-2154.62391778	Eh
Kinetic Energy	1074.87541119	Eh
Virial Ratio	2.00453364
Dispersion correction	-0.028688888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.54518	-10.19241	0.35278
y	-14.32977	14.60515	0.27538
z	-1.52052	0.91147	-0.60905
μ [Debye]			1.92108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74850659	Eh
Final Single Point Energy	-1079.77719548
CPCM Dielectric	-0.0270217	Eh
Nuclear Repulsion	2246.13050964	Eh
Dispersion correction	-0.028688888	Eh

Report data

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