Resmethrin_RR_CONF124_octanol

Title:	Resmethrin_RR_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462898
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_CONF124_octanol
O	1.717513	-2.271899	-1.039253
O	2.409619	-1.834107	1.042561
O	-2.598268	-2.494020	-0.445749
C	4.039697	0.474645	-0.323671
C	2.743654	0.998254	0.208500
C	2.752015	-0.230740	-0.700316
C	4.733979	1.193986	-1.456454
C	5.011953	-0.157214	0.642552
C	2.113020	2.248166	-0.252107
C	2.307873	-1.509671	-0.118498
C	1.260313	3.010953	0.442653
C	0.725917	4.284663	-0.141011
C	0.764230	2.712423	1.825004
C	0.940098	-3.399149	-0.597519
C	-0.432997	-2.943312	-0.253988
C	-0.840627	-2.115868	0.844638
C	-1.547671	-3.133838	-0.997349
C	-2.158479	-1.865813	0.670286
C	-3.115623	-0.990407	1.389865
C	-3.478279	0.240326	0.586925
C	-2.483514	1.030575	0.013217
C	-4.807584	0.608975	0.412385
C	-2.812233	2.160351	-0.720902
C	-5.140117	1.743077	-0.319125
C	-4.143692	2.520971	-0.890003
H	2.575817	0.749454	1.250463
H	2.425560	-0.067037	-1.721153
H	5.306023	2.044498	-1.079788
H	4.045798	1.566105	-2.214595
H	5.433134	0.521650	-1.957617
H	4.532197	-0.585937	1.518966
H	5.718556	0.597413	0.993745
H	5.590610	-0.944976	0.155399
H	2.373340	2.579324	-1.253085
H	1.003208	5.143928	0.476372
H	1.095264	4.465522	-1.150565
H	-0.366878	4.274972	-0.176820
H	-0.327139	2.765162	1.857589
H	1.054687	1.732941	2.200435
H	1.126434	3.460617	2.535875
H	1.430633	-3.906986	0.233139
H	0.917368	-4.084680	-1.443445
H	-0.230847	-1.739873	1.650311
H	-1.733582	-3.685793	-1.906087
H	-2.650276	-0.695193	2.333319
H	-4.024028	-1.539844	1.650537
H	-1.440934	0.757017	0.132384
H	-5.592999	0.002513	0.848570
H	-2.026222	2.758427	-1.165230
H	-6.180815	2.013268	-0.447288
H	-4.401011	3.401023	-1.465494

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	1.333156
O1	C14	1.438817
O2	C10	1.209822
O3	C18	1.354102
O3	C17	1.348104
C4	C6	1.515769
C4	C8	1.509342
C4	C5	1.495694
C4	C7	1.510853
C5	H26	1.084324
C5	C9	1.473818
C5	C6	1.528543
C6	C10	1.473580
C6	H27	1.084195
C7	H29	1.089423
C7	H28	1.092008
C7	H30	1.091796
C8	H32	1.091827
C8	H31	1.087231
C8	H33	1.092122
C9	H34	1.085997
C9	C11	1.338523
C11	C12	1.499527
C11	C13	1.498704
C12	H37	1.093424
C12	H36	1.090104
C12	H35	1.093795
C13	H38	1.093128
C13	H40	1.093766
C13	H39	1.088439
C14	H42	1.089064
C14	H41	1.090191
C14	C15	1.487007
C15	C16	1.434505
C15	C17	1.353286
C16	H43	1.078106
C16	C18	1.352649
C17	H44	1.079362
C18	C19	1.483325
C19	H45	1.092614
C19	H46	1.093175
C19	C20	1.513584
C20	C22	1.390474
C20	C21	1.393984
C21	H47	1.084439
C21	C23	1.386860
C22	C24	1.389918
C22	H48	1.083942
C23	C25	1.389757
C23	H49	1.083021
C24	C25	1.387041
C24	H50	1.082812
C25	H51	1.082541

Solvation input


CPCM Dielectric	-0.02438463Eh
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	-1079.75253144	Eh
Nuclear Repulsion	2172.39565726	Eh
Electronic Energy	-3252.14818870	Eh
One Electron Energy	-5783.83891099	Eh
Two Electron Energy	2531.69072229	Eh
Potential Energy	-2154.60534839	Eh
Kinetic Energy	1074.85281694	Eh
Virial Ratio	2.00455850
Dispersion correction	-0.025187865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.89765	-15.05636	-0.15870
y	20.23715	-19.69613	0.54101
z	1.88079	-2.38178	-0.50099
μ [Debye]			1.91712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75253144	Eh
Final Single Point Energy	-1079.77771931
CPCM Dielectric	-0.02438463	Eh
Nuclear Repulsion	2172.39565726	Eh
Dispersion correction	-0.025187865	Eh

Report data

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