Resmethrin_RR_CONF909_octanol

Title:	Resmethrin_RR_CONF909_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463097
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_RR_CONF909_octanol
O	1.180313	-0.469262	0.174512
O	2.800626	0.196703	1.557196
O	-2.767222	-1.352248	-0.598251
C	4.548434	-0.435971	-0.996490
C	4.407746	1.047486	-0.826756
C	3.168778	0.175795	-0.811979
C	4.839744	-1.006847	-2.363400
C	5.191044	-1.226108	0.116908
C	4.600478	1.990679	-1.946015
C	2.404078	-0.012551	0.434595
C	5.348507	3.098751	-1.941573
C	5.445969	3.957146	-3.167407
C	6.155140	3.584916	-0.776175
C	0.322951	-0.746611	1.279803
C	-1.009685	-1.113859	0.733445
C	-2.066017	-1.749640	1.459431
C	-1.495081	-0.897908	-0.510951
C	-3.108097	-1.866722	0.602279
C	-4.497597	-2.369797	0.769565
C	-5.467379	-1.244137	1.045108
C	-5.866309	-0.963616	2.348397
C	-5.945691	-0.443385	0.010656
C	-6.725261	0.093789	2.616146
C	-6.801203	0.616866	0.275963
C	-7.193221	0.889974	1.579979
H	4.707245	1.407353	0.151863
H	2.560075	0.193831	-1.709698
H	4.304894	-0.495840	-3.162891
H	4.557370	-2.060821	-2.403908
H	5.907317	-0.943110	-2.584985
H	6.262520	-1.317923	-0.072810
H	4.781361	-2.237314	0.168420
H	5.074818	-0.766014	1.095581
H	4.074178	1.747778	-2.864937
H	6.479848	4.027909	-3.516681
H	4.840810	3.573649	-3.989082
H	5.121132	4.980076	-2.959177
H	5.902010	4.620784	-0.537188
H	6.024318	2.994094	0.128388
H	7.220577	3.578399	-1.021410
H	0.242953	0.128795	1.930371
H	0.732430	-1.563292	1.880825
H	-2.046739	-2.072353	2.488976
H	-1.078053	-0.464436	-1.405818
H	-4.506501	-3.076405	1.600367
H	-4.802843	-2.923667	-0.121975
H	-5.502970	-1.579340	3.163173
H	-5.651108	-0.649538	-1.011778
H	-7.028855	0.294405	3.635945
H	-7.164394	1.230458	-0.538858
H	-7.862497	1.715360	1.786388

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	1.331852
O1	C14	1.426065
O2	C10	1.208830
O3	C17	1.353658
O3	C18	1.349871
C4	C5	1.499749
C4	C6	1.520445
C4	C7	1.509703
C4	C8	1.508946
C5	H26	1.084850
C5	C9	1.476313
C5	C6	1.514960
C6	C10	1.474512
C6	H27	1.084778
C7	H29	1.091896
C7	H30	1.092188
C7	H28	1.089210
C8	H33	1.087656
C8	H31	1.092009
C8	H32	1.092260
C9	C11	1.336933
C9	H34	1.086467
C11	C13	1.498388
C11	C12	1.499670
C12	H37	1.093282
C12	H35	1.093575
C12	H36	1.090155
C13	H39	1.088310
C13	H40	1.093315
C13	H38	1.092800
C14	H41	1.093606
C14	C15	1.486370
C14	H42	1.093558
C15	C17	1.353058
C15	C16	1.430773
C16	H43	1.079110
C16	C18	1.354381
C17	H44	1.078238
C18	C19	1.487205
C19	C20	1.511129
C19	H46	1.093065
C19	H45	1.090691
C20	C21	1.391546
C20	C22	1.392866
C21	H47	1.083970
C21	C23	1.388378
C22	H48	1.083812
C22	C24	1.387956
C23	H49	1.082777
C23	C25	1.387998
C24	H50	1.082745
C24	C25	1.388785
C25	H51	1.082496

Solvation input


CPCM Dielectric	-0.02573553Eh
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	-1079.75421349	Eh
Nuclear Repulsion	1987.65122639	Eh
Electronic Energy	-3067.40543989	Eh
One Electron Energy	-5414.17156447	Eh
Two Electron Energy	2346.76612458	Eh
Potential Energy	-2154.60628929	Eh
Kinetic Energy	1074.85207580	Eh
Virial Ratio	2.00456076
Dispersion correction	-0.020954715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.54943	-30.59531	-0.04588
y	9.60830	-9.91823	-0.30993
z	-9.77544	9.21818	-0.55725
μ [Debye]			1.62495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75421349	Eh
Final Single Point Energy	-1079.77516821
CPCM Dielectric	-0.02573553	Eh
Nuclear Repulsion	1987.65122639	Eh
Dispersion correction	-0.020954715	Eh

Report data

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