Resmethrin_RR_CONF1048_octanol

Title:	Resmethrin_RR_CONF1048_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462875
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_CONF1048_octanol
O	0.985348	-0.670406	0.166964
O	2.801362	-0.358898	1.425799
O	-2.556962	-3.201555	0.006301
C	4.070414	-0.033375	-1.446453
C	4.009886	1.283166	-0.729138
C	2.762454	0.439904	-0.830253
C	4.124186	-0.036768	-2.954241
C	4.847184	-1.165971	-0.821956
C	4.084093	2.573729	-1.454788
C	2.219026	-0.217795	0.375225
C	5.132787	3.402023	-1.452575
C	5.108905	4.687869	-2.222659
C	6.407582	3.136692	-0.711481
C	0.362154	-1.393096	1.244388
C	-0.961090	-1.868360	0.771995
C	-2.180916	-1.123941	0.667637
C	-1.258440	-3.120534	0.354702
C	-3.117089	-1.983462	0.198847
C	-4.557142	-1.842143	-0.154824
C	-5.235515	-0.748886	0.627126
C	-5.618512	0.439610	0.016303
C	-5.494341	-0.917881	1.986466
C	-6.252026	1.440122	0.744504
C	-6.127640	0.076574	2.715263
C	-6.509147	1.260840	2.095340
H	4.473266	1.271872	0.252689
H	2.011462	0.757890	-1.546082
H	5.149565	0.114725	-3.299016
H	3.508735	0.744246	-3.399997
H	3.781498	-0.994334	-3.351167
H	4.400948	-2.132761	-1.065406
H	4.918899	-1.091976	0.261076
H	5.866439	-1.169635	-1.213681
H	3.212798	2.853890	-2.040388
H	4.160306	4.844552	-2.736458
H	5.281564	5.544963	-1.566228
H	5.905138	4.709552	-2.971775
H	6.417189	2.182668	-0.187359
H	7.256828	3.141873	-1.399827
H	6.603569	3.923702	0.021707
H	0.254151	-0.737772	2.111154
H	0.989256	-2.238121	1.535468
H	-2.331492	-0.086197	0.921994
H	-0.670148	-4.021501	0.270084
H	-5.062236	-2.794717	0.028198
H	-4.657477	-1.646574	-1.226931
H	-5.424573	0.585224	-1.040032
H	-5.200804	-1.839157	2.476810
H	-6.546660	2.358604	0.252774
H	-6.328146	-0.073139	3.768722
H	-7.006404	2.036497	2.663707

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	C14	1.439269
O1	C10	1.330485
O2	C10	1.209434
O3	C17	1.346888
O3	C18	1.354462
C4	C7	1.508750
C4	C8	1.508689
C4	C6	1.521333
C4	C5	1.500495
C5	H26	1.085741
C5	C9	1.482440
C5	C6	1.509106
C6	H27	1.085134
C6	C10	1.476841
C7	H28	1.092347
C7	H30	1.091750
C7	H29	1.089707
C8	H31	1.092281
C8	H32	1.087923
C8	H33	1.091944
C9	C11	1.336351
C9	H34	1.086542
C11	C13	1.498240
C11	C12	1.499000
C12	H36	1.093308
C12	H37	1.093450
C12	H35	1.090128
C13	H38	1.088558
C13	H40	1.093325
C13	H39	1.093191
C14	C15	1.483242
C14	H42	1.091811
C14	H41	1.091970
C15	C17	1.352956
C15	C16	1.432838
C16	C18	1.354607
C16	H43	1.079020
C17	H44	1.079347
C18	C19	1.489566
C19	H46	1.094407
C19	H45	1.093624
C19	C20	1.505605
C20	C22	1.394043
C20	C21	1.390077
C21	H47	1.083817
C21	C23	1.390195
C22	C24	1.386057
C22	H48	1.084136
C23	H49	1.082690
C23	C25	1.386727
C24	H50	1.082771
C24	C25	1.390086
C25	H51	1.082566

Solvation input


CPCM Dielectric	-0.02543641Eh
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	-1079.75446408	Eh
Nuclear Repulsion	1998.71216815	Eh
Electronic Energy	-3078.46663223	Eh
One Electron Energy	-5436.31416360	Eh
Two Electron Energy	2357.84753137	Eh
Potential Energy	-2154.60172023	Eh
Kinetic Energy	1074.84725615	Eh
Virial Ratio	2.00456549
Dispersion correction	-0.021348103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.02123	-29.35449	-0.33326
y	15.16367	-15.01655	0.14712
z	-11.77327	10.88815	-0.88512
μ [Debye]			2.43289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75446408	Eh
Final Single Point Energy	-1079.77581218
CPCM Dielectric	-0.02543641	Eh
Nuclear Repulsion	1998.71216815	Eh
Dispersion correction	-0.021348103	Eh

Report data

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