Resmethrin_RR_CONF5_octanol

Title:	Resmethrin_RR_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409358
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_CONF5_octanol
O	1.913770	-2.245865	-0.796187
O	1.938606	-1.695656	1.370845
O	-2.305059	-2.027982	-1.029603
C	3.597513	0.802524	0.485075
C	2.150167	1.141276	0.372988
C	2.679712	-0.128232	-0.282428
C	4.583499	1.557898	-0.374788
C	4.165089	0.414509	1.828318
C	1.647071	2.258728	-0.466658
C	2.163362	-1.413745	0.216547
C	0.605155	2.190282	-1.300121
C	0.175341	3.377062	-2.106853
C	-0.203618	0.946161	-1.515043
C	1.053866	-3.373968	-0.547646
C	-0.352858	-2.900296	-0.435203
C	-1.056034	-2.480156	0.740317
C	-1.169791	-2.601710	-1.473709
C	-2.230075	-1.953109	0.320932
C	-3.316899	-1.228874	1.029237
C	-3.133796	0.267253	0.903503
C	-3.934724	1.022929	0.055335
C	-2.114456	0.904898	1.608430
C	-3.726696	2.390740	-0.082751
C	-1.903059	2.267986	1.472316
C	-2.710631	3.017121	0.624092
H	1.577841	0.951341	1.279510
H	2.781546	-0.082074	-1.360596
H	4.879231	2.493052	0.105556
H	4.180607	1.803203	-1.357840
H	5.488626	0.966885	-0.528486
H	4.561845	1.302379	2.325364
H	4.989641	-0.292840	1.718148
H	3.428892	-0.028894	2.494040
H	2.168655	3.207454	-0.367118
H	-0.852461	3.662177	-1.865969
H	0.814262	4.244676	-1.941719
H	0.187773	3.148028	-3.176078
H	0.051855	0.475084	-2.468929
H	-0.067183	0.205676	-0.730220
H	-1.268151	1.185281	-1.566226
H	1.375108	-3.928136	0.334578
H	1.186469	-4.016862	-1.416154
H	-0.721601	-2.551252	1.762907
H	-1.074017	-2.734390	-2.540717
H	-3.292136	-1.521714	2.080282
H	-4.293749	-1.523661	0.638991
H	-4.728532	0.541721	-0.504061
H	-1.476797	0.327827	2.268977
H	-4.359711	2.966000	-0.746674
H	-1.107505	2.747332	2.028844
H	-2.549037	4.082396	0.518787

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	1.334298
O1	C14	1.440078
O2	C10	1.209294
O3	C18	1.354686
O3	C17	1.347304
C4	C8	1.508973
C4	C6	1.515825
C4	C5	1.490680
C4	C7	1.510670
C5	H26	1.088767
C5	C9	1.485534
C5	C6	1.523692
C6	C10	1.472460
C6	H27	1.083950
C7	H28	1.092108
C7	H29	1.090361
C7	H30	1.091867
C8	H32	1.091955
C8	H33	1.087096
C8	H31	1.092146
C9	H34	1.087216
C9	C11	1.336014
C11	C12	1.498000
C11	C13	1.499381
C12	H36	1.090066
C12	H37	1.093551
C12	H35	1.093477
C13	H38	1.094111
C13	H40	1.092258
C13	H39	1.087603
C14	H41	1.090237
C14	H42	1.088670
C14	C15	1.488584
C15	C17	1.354632
C15	C16	1.432767
C16	H43	1.078235
C16	C18	1.353527
C17	H44	1.079483
C18	C19	1.485732
C19	H46	1.092441
C19	C20	1.512525
C19	H45	1.091359
C20	C21	1.389936
C20	C22	1.393760
C21	C23	1.390414
C21	H47	1.083797
C22	H48	1.084409
C22	C24	1.386082
C23	H49	1.082786
C23	C25	1.387216
C24	H50	1.082775
C24	C25	1.390273
C25	H51	1.082595

Solvation input


CPCM Dielectric	-0.02315086Eh
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	-1079.75003152	Eh
Nuclear Repulsion	2275.87271612	Eh
Electronic Energy	-3355.62274764	Eh
One Electron Energy	-5991.32339512	Eh
Two Electron Energy	2635.70064748	Eh
Potential Energy	-2154.61440320	Eh
Kinetic Energy	1074.86437168	Eh
Virial Ratio	2.00454537
Dispersion correction	-0.030973130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.14696	-11.33289	-0.18593
y	16.44604	-16.14114	0.30490
z	-3.01976	2.19421	-0.82555
μ [Debye]			2.28629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75003152	Eh
Final Single Point Energy	-1079.78100465
CPCM Dielectric	-0.02315086	Eh
Nuclear Repulsion	2275.87271612	Eh
Dispersion correction	-0.030973130	Eh

Report data

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