Resmethrin_RS_CONF674_octanol

Title:	Resmethrin_RS_CONF674_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408955
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_CONF674_octanol
O	2.094388	1.464271	0.180311
O	4.077186	2.379193	-0.258892
O	-1.990666	2.087452	-0.871408
C	3.515348	-1.163739	0.590659
C	3.068067	-1.129944	-0.835397
C	3.896927	0.023148	-0.281289
C	2.540978	-1.020786	1.735315
C	4.667535	-2.083933	0.924166
C	1.662303	-0.941050	-1.282177
C	3.382756	1.396800	-0.115263
C	0.650279	-1.781270	-1.056999
C	-0.731940	-1.474189	-1.549092
C	0.778649	-3.064921	-0.296855
C	1.444166	2.745062	0.173443
C	-0.009905	2.475853	0.044728
C	-0.937209	2.113180	1.073750
C	-0.711633	2.436019	-1.111803
C	-2.124196	1.891000	0.461445
C	-3.452236	1.440884	0.953872
C	-3.707703	-0.008494	0.613281
C	-3.327919	-1.013681	1.498331
C	-4.277202	-0.366982	-0.605204
C	-3.520368	-2.350490	1.177846
C	-4.468259	-1.703656	-0.929737
C	-4.090325	-2.699396	-0.039346
H	3.656892	-1.756596	-1.502719
H	4.934435	0.040677	-0.594701
H	2.329460	-2.006642	2.153164
H	2.971522	-0.419337	2.538752
H	1.589238	-0.578364	1.455863
H	5.379283	-2.163298	0.101201
H	5.212370	-1.729479	1.801744
H	4.303414	-3.089790	1.145809
H	1.461123	-0.058650	-1.882329
H	-1.416780	-1.358949	-0.704860
H	-1.129463	-2.287811	-2.161416
H	-0.768711	-0.558106	-2.139026
H	0.135319	-3.065255	0.587377
H	1.796988	-3.275958	0.024484
H	0.446806	-3.904234	-0.914378
H	1.800380	3.346542	-0.664425
H	1.676114	3.278709	1.097259
H	-0.737679	2.031741	2.131105
H	-0.441124	2.633669	-2.137921
H	-4.240471	2.071616	0.534343
H	-3.475982	1.580423	2.035406
H	-2.880509	-0.748327	2.449494
H	-4.580842	0.403213	-1.304644
H	-3.225686	-3.120043	1.880194
H	-4.914395	-1.967104	-1.880471
H	-4.241390	-3.741302	-0.291425

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	1.323559
O1	C14	1.436406
O2	C10	1.211593
O3	C17	1.347299
O3	C18	1.353854
C4	C7	1.509990
C4	C8	1.511793
C4	C5	1.494937
C4	C6	1.521380
C5	H26	1.088451
C5	C6	1.524357
C5	C9	1.487100
C6	C10	1.476095
C6	H27	1.083954
C7	H29	1.092071
C7	H30	1.086112
C7	H28	1.091444
C8	H31	1.090942
C8	H33	1.092455
C8	H32	1.092074
C9	H34	1.085949
C9	C11	1.334491
C11	C13	1.497350
C11	C12	1.498994
C12	H36	1.093136
C12	H37	1.090221
C12	H35	1.093167
C13	H38	1.093499
C13	H39	1.088490
C13	H40	1.093572
C14	H42	1.091794
C14	H41	1.091187
C14	C15	1.484373
C15	C17	1.353356
C15	C16	1.431891
C16	H43	1.079094
C16	C18	1.353964
C17	H44	1.079425
C18	C19	1.486196
C19	H45	1.093225
C19	H46	1.090757
C19	C20	1.510616
C20	C22	1.391958
C20	C21	1.392103
C21	H47	1.084112
C21	C23	1.388094
C22	H48	1.083796
C22	C24	1.388712
C23	C25	1.388576
C23	H49	1.082747
C24	H50	1.082745
C24	C25	1.388210
C25	H51	1.082558

Solvation input


CPCM Dielectric	-0.02711121Eh
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	-1079.74724915	Eh
Nuclear Repulsion	2235.41290531	Eh
Electronic Energy	-3315.16015446	Eh
One Electron Energy	-5909.76688127	Eh
Two Electron Energy	2594.60672681	Eh
Potential Energy	-2154.61647519	Eh
Kinetic Energy	1074.86922604	Eh
Virial Ratio	2.00453825
Dispersion correction	-0.029619735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.10146	-6.30541	-1.20395
y	-19.00781	17.91758	-1.09024
z	3.34358	-2.82231	0.52127
μ [Debye]			4.33587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74724915	Eh
Final Single Point Energy	-1079.77686888
CPCM Dielectric	-0.02711121	Eh
Nuclear Repulsion	2235.41290531	Eh
Dispersion correction	-0.029619735	Eh

Report data

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