Resmethrin_RS_CONF15_octanol

Title:	Resmethrin_RS_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408995
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_RS_CONF15_octanol
O	2.405118	2.116666	-0.141176
O	1.525114	0.846758	1.469833
O	-1.672161	1.865630	-1.329022
C	3.542813	-1.351353	0.692560
C	2.755195	-1.280435	-0.576107
C	3.294557	0.001836	0.077921
C	2.896366	-1.788149	1.985119
C	4.969491	-1.838681	0.572105
C	1.303657	-1.575548	-0.653488
C	2.321347	0.992867	0.574430
C	0.550312	-1.321001	-1.728286
C	-0.880862	-1.752808	-1.808454
C	1.080312	-0.630400	-2.949328
C	1.439516	3.147142	0.114602
C	0.055665	2.707936	-0.221177
C	-1.037270	2.527552	0.681978
C	-0.397394	2.297163	-1.429114
C	-2.057387	2.007588	-0.037981
C	-3.385683	1.475695	0.353600
C	-3.366645	-0.022404	0.577869
C	-2.430152	-0.598280	1.434958
C	-4.294973	-0.848194	-0.045976
C	-2.434108	-1.963912	1.674448
C	-4.299015	-2.218536	0.188859
C	-3.371666	-2.780162	1.053865
H	3.308406	-1.537977	-1.474785
H	4.134306	0.445876	-0.445264
H	1.840997	-1.545937	2.066358
H	2.992903	-2.871375	2.085485
H	3.402886	-1.336179	2.839902
H	5.008041	-2.929616	0.600788
H	5.435157	-1.515980	-0.360404
H	5.581615	-1.463453	1.395016
H	0.843798	-2.080275	0.190463
H	-1.036723	-2.409379	-2.669523
H	-1.544460	-0.897428	-1.953804
H	-1.203687	-2.288588	-0.916652
H	1.357218	-1.356345	-3.719009
H	1.956100	-0.016065	-2.746451
H	0.319190	0.011853	-3.394708
H	1.764365	3.976364	-0.512511
H	1.497393	3.475913	1.153898
H	-1.045108	2.737863	1.740088
H	0.055616	2.256819	-2.407422
H	-4.138487	1.728024	-0.396575
H	-3.688060	1.975961	1.276549
H	-1.685806	0.023162	1.919052
H	-5.025816	-0.418171	-0.721009
H	-1.700220	-2.392480	2.345501
H	-5.030381	-2.845559	-0.305218
H	-3.374046	-3.846596	1.239876

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	1.334928
O1	C14	1.435162
O2	C10	1.207096
O3	C17	1.349544
O3	C18	1.354746
C4	C7	1.509766
C4	C8	1.512418
C4	C6	1.506829
C4	C5	1.494954
C5	C6	1.537167
C5	H26	1.086275
C5	C9	1.483254
C6	C10	1.475060
C6	H27	1.084469
C7	H30	1.091555
C7	H29	1.092141
C7	H28	1.085850
C8	H31	1.091993
C8	H32	1.091125
C8	H33	1.092096
C9	H34	1.085575
C9	C11	1.336979
C11	C13	1.499591
C11	C12	1.497045
C12	H37	1.089306
C12	H35	1.093992
C12	H36	1.092320
C13	H40	1.090944
C13	H39	1.088839
C13	H38	1.093655
C14	H42	1.091593
C14	H41	1.089223
C14	C15	1.490199
C15	C17	1.353923
C15	C16	1.429243
C16	H43	1.078837
C16	C18	1.352532
C17	H44	1.078857
C18	C19	1.483447
C19	H46	1.092489
C19	C20	1.514912
C19	H45	1.092312
C20	C21	1.394006
C20	C22	1.390289
C21	C23	1.386478
C21	H47	1.083784
C22	H48	1.083845
C22	C24	1.390324
C23	H49	1.082855
C23	C25	1.389389
C24	C25	1.386952
C24	H50	1.082666
C25	H51	1.082537

Solvation input


CPCM Dielectric	-0.02574870Eh
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	-1079.74625190	Eh
Nuclear Repulsion	2278.02419813	Eh
Electronic Energy	-3357.77045003	Eh
One Electron Energy	-5996.34125238	Eh
Two Electron Energy	2638.57080236	Eh
Potential Energy	-2154.62169762	Eh
Kinetic Energy	1074.87544572	Eh
Virial Ratio	2.00453151
Dispersion correction	-0.030266334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.34927	-8.96050	0.38877
y	-14.41821	14.59970	0.18149
z	-3.20492	2.49079	-0.71413
μ [Debye]			2.11758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7462519	Eh
Final Single Point Energy	-1079.77651823
CPCM Dielectric	-0.0257487	Eh
Nuclear Repulsion	2278.02419813	Eh
Dispersion correction	-0.030266334	Eh

Report data

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