Resmethrin_RR_CONF833_octanol

Title:	Resmethrin_RR_CONF833_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445248
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_CONF833_octanol
O	1.395016	-1.443592	0.903044
O	1.762642	-1.683117	-1.288259
O	-2.528717	-2.254768	-1.078196
C	2.128638	1.471349	-0.777229
C	3.369316	0.804778	-1.307142
C	2.655562	0.207404	-0.121299
C	2.251063	2.743643	0.024694
C	0.871059	1.416311	-1.610272
C	4.716039	1.385078	-1.124341
C	1.911637	-1.061678	-0.263573
C	5.609882	1.639798	-2.085177
C	6.951210	2.219537	-1.749175
C	5.388344	1.391125	-3.545898
C	0.526386	-2.586744	0.905967
C	-0.791960	-2.266571	0.298740
C	-1.757748	-1.318815	0.773267
C	-1.317608	-2.793778	-0.829323
C	-2.790115	-1.352536	-0.102800
C	-4.074218	-0.606194	-0.206465
C	-4.422144	0.081919	1.084888
C	-5.061342	-0.620041	2.103993
C	-4.091233	1.416253	1.295970
C	-5.368587	-0.000358	3.306168
C	-4.394903	2.039618	2.499790
C	-5.035726	1.333359	3.507727
H	3.213704	0.266369	-2.236013
H	3.106440	0.358147	0.854532
H	1.365058	2.891337	0.645569
H	2.335104	3.607342	-0.638625
H	3.117338	2.748748	0.685390
H	0.827717	0.548814	-2.266675
H	0.807116	2.303522	-2.243604
H	-0.018710	1.401561	-0.976090
H	4.998355	1.619404	-0.101622
H	7.759156	1.568842	-2.094984
H	7.099705	3.182794	-2.245241
H	7.078930	2.371143	-0.677282
H	6.123905	0.682146	-3.935380
H	4.398369	1.006033	-3.782973
H	5.524953	2.315288	-4.114236
H	0.420945	-2.840726	1.960215
H	0.997462	-3.433844	0.404230
H	-1.681629	-0.701541	1.654821
H	-0.960504	-3.536317	-1.526216
H	-4.872649	-1.298808	-0.487237
H	-4.008826	0.128714	-1.015223
H	-5.324068	-1.660864	1.952886
H	-3.593741	1.975188	0.511801
H	-5.871084	-0.558620	4.085919
H	-4.132759	3.079599	2.647931
H	-5.277651	1.818723	4.444622

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	1.331822
O1	C14	1.435731
O2	C10	1.207629
O3	C17	1.348797
O3	C18	1.354160
C4	C8	1.509468
C4	C7	1.508907
C4	C6	1.518371
C4	C5	1.504795
C5	C9	1.477778
C5	H26	1.084851
C5	C6	1.507489
C6	C10	1.477916
C6	H27	1.085477
C7	H29	1.092260
C7	H28	1.091927
C7	H30	1.089485
C8	H31	1.088712
C8	H32	1.091944
C8	H33	1.092746
C9	C11	1.336803
C9	H34	1.086538
C11	C12	1.499385
C11	C13	1.498207
C12	H37	1.090069
C12	H36	1.093616
C12	H35	1.093510
C13	H39	1.088371
C13	H38	1.093342
C13	H40	1.093502
C14	H41	1.089524
C14	C15	1.486362
C14	H42	1.091435
C15	C16	1.433933
C15	C17	1.351584
C16	H43	1.078869
C16	C18	1.354405
C17	H44	1.079142
C18	C19	1.488856
C19	H46	1.094740
C19	C20	1.504043
C19	H45	1.093636
C20	C22	1.390865
C20	C21	1.392802
C21	H47	1.084053
C21	C23	1.386950
C22	C24	1.389238
C22	H48	1.083895
C23	H49	1.082669
C23	C25	1.389325
C24	H50	1.082694
C24	C25	1.387585
C25	H51	1.082533

Solvation input


CPCM Dielectric	-0.02533505Eh
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	-1079.75440930	Eh
Nuclear Repulsion	2085.86951535	Eh
Electronic Energy	-3165.62392465	Eh
One Electron Energy	-5610.94631966	Eh
Two Electron Energy	2445.32239501	Eh
Potential Energy	-2154.61340463	Eh
Kinetic Energy	1074.85899533	Eh
Virial Ratio	2.00455447
Dispersion correction	-0.023042780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.92573	-22.04453	-0.11880
y	18.50156	-17.75484	0.74672
z	-7.48392	8.21744	0.73352
μ [Debye]			2.67765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7544093	Eh
Final Single Point Energy	-1079.77745208
CPCM Dielectric	-0.02533505	Eh
Nuclear Repulsion	2085.86951535	Eh
Dispersion correction	-0.023042780	Eh

Report data

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