Resmethrin_RS_CONF93_octanol

Title:	Resmethrin_RS_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408936
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_CONF93_octanol
O	2.012619	0.948451	0.818396
O	2.658415	2.294478	-0.836954
O	-1.657087	3.205859	-0.411862
C	4.224474	-0.933453	-0.242847
C	2.889347	-1.432719	-0.684974
C	3.277703	0.023696	-0.947735
C	4.552654	-0.769647	1.220770
C	5.424070	-1.349993	-1.062316
C	1.830909	-1.852644	0.264316
C	2.632396	1.195942	-0.328269
C	0.578483	-2.171035	-0.074028
C	-0.405624	-2.649233	0.950041
C	0.040156	-2.064943	-1.467007
C	1.273028	2.015459	1.428477
C	-0.015351	2.245952	0.725650
C	-1.084522	1.304965	0.564355
C	-0.420779	3.374520	0.103173
C	-2.053978	1.940890	-0.134595
C	-3.403097	1.540726	-0.621409
C	-3.724545	0.114125	-0.268965
C	-4.101487	-0.225973	1.028363
C	-3.637000	-0.892793	-1.224682
C	-4.387101	-1.542125	1.361154
C	-3.918303	-2.212582	-0.894391
C	-4.295815	-2.540704	0.399373
H	2.911669	-2.011302	-1.604088
H	3.552594	0.241683	-1.973549
H	3.704847	-0.505595	1.846931
H	4.966887	-1.701710	1.610946
H	5.312117	0.003545	1.353850
H	5.820434	-2.303324	-0.705938
H	5.175213	-1.469280	-2.117666
H	6.224668	-0.610688	-0.991122
H	2.113607	-1.949728	1.307928
H	-1.260977	-1.970997	1.023315
H	0.040428	-2.733788	1.941518
H	-0.815378	-3.626817	0.680641
H	0.748304	-1.635657	-2.173943
H	-0.857949	-1.442607	-1.480958
H	-0.260785	-3.045772	-1.845751
H	1.868755	2.928382	1.478868
H	1.102136	1.672996	2.448546
H	-1.116408	0.293294	0.936006
H	0.042826	4.337789	-0.044139
H	-3.455505	1.676444	-1.705653
H	-4.156422	2.210384	-0.193781
H	-4.178176	0.547467	1.784078
H	-3.348419	-0.643724	-2.239218
H	-4.683203	-1.788525	2.373016
H	-3.846025	-2.982790	-1.651864
H	-4.518838	-3.567857	0.658421

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	1.434468
O1	C10	1.326731
O2	C10	1.210875
O3	C17	1.349876
O3	C18	1.354454
C4	C7	1.508877
C4	C5	1.492416
C4	C8	1.511313
C4	C6	1.519663
C5	H26	1.086291
C5	C9	1.482491
C5	C6	1.530035
C6	H27	1.084148
C6	C10	1.474558
C7	H30	1.091934
C7	H28	1.086544
C7	H29	1.092047
C8	H32	1.090836
C8	H31	1.092222
C8	H33	1.092061
C9	H34	1.085573
C9	C11	1.335822
C11	C13	1.497145
C11	C12	1.498618
C12	H35	1.094076
C12	H37	1.093684
C12	H36	1.090476
C13	H38	1.088815
C13	H39	1.092744
C13	H40	1.093635
C14	H41	1.091265
C14	H42	1.089507
C14	C15	1.485602
C15	C17	1.351116
C15	C16	1.433387
C16	H43	1.078248
C16	C18	1.353801
C17	H44	1.079128
C18	C19	1.489040
C19	H45	1.093961
C19	C20	1.504239
C19	H46	1.094900
C20	C21	1.393130
C20	C22	1.391022
C21	H47	1.084064
C21	C23	1.387293
C22	H48	1.083789
C22	C24	1.389268
C23	H49	1.082707
C23	C25	1.389430
C24	C25	1.387085
C24	H50	1.082686
C25	H51	1.082538

Solvation input


CPCM Dielectric	-0.02640575Eh
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	-1079.74835463	Eh
Nuclear Repulsion	2223.07413411	Eh
Electronic Energy	-3302.82248874	Eh
One Electron Energy	-5885.34995592	Eh
Two Electron Energy	2582.52746718	Eh
Potential Energy	-2154.61641515	Eh
Kinetic Energy	1074.86806053	Eh
Virial Ratio	2.00454037
Dispersion correction	-0.028725015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.25419	-10.62731	-0.37312
y	-18.76178	17.51562	-1.24616
z	1.02890	-0.35989	0.66901
μ [Debye]			3.71807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74835463	Eh
Final Single Point Energy	-1079.77707964
CPCM Dielectric	-0.02640575	Eh
Nuclear Repulsion	2223.07413411	Eh
Dispersion correction	-0.028725015	Eh

Report data

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