Resmethrin_RR_CONF1052_octanol

Title:	Resmethrin_RR_CONF1052_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445452
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_CONF1052_octanol
O	0.605033	-0.363588	-0.861715
O	1.478920	0.794350	-2.558176
O	-2.731653	-2.929141	0.179042
C	3.450529	1.672969	-0.225628
C	4.123170	0.757107	-1.204936
C	2.791622	0.357097	-0.602587
C	3.964982	1.765275	1.190678
C	2.898433	2.979677	-0.738359
C	5.340416	-0.010693	-0.878155
C	1.587666	0.307270	-1.456293
C	6.429177	-0.139152	-1.644897
C	7.602393	-0.951527	-1.182420
C	6.608419	0.487278	-2.994273
C	-0.614115	-0.545530	-1.603206
C	-1.566780	-1.280419	-0.735460
C	-2.427173	-0.740033	0.274659
C	-1.801630	-2.612708	-0.743526
C	-3.113679	-1.784782	0.795153
C	-4.141147	-1.905093	1.866159
C	-4.846694	-0.599525	2.117368
C	-5.775644	-0.118687	1.196094
C	-4.582858	0.152505	3.256248
C	-6.431485	1.082871	1.413327
C	-5.239038	1.357883	3.477663
C	-6.165158	1.825652	2.557669
H	4.048231	1.096264	-2.232348
H	2.817696	-0.397208	0.176704
H	4.810978	2.453614	1.248891
H	4.291372	0.805601	1.589790
H	3.185819	2.144935	1.854767
H	2.031668	3.297562	-0.154767
H	2.602407	2.938877	-1.784687
H	3.658129	3.758903	-0.647071
H	5.342550	-0.517124	0.082922
H	8.512319	-0.345678	-1.153050
H	7.449326	-1.374464	-0.189339
H	7.805035	-1.775906	-1.871655
H	6.866127	-0.270285	-3.739118
H	5.731840	1.020588	-3.357234
H	7.440385	1.197424	-2.980646
H	-0.408288	-1.108811	-2.515906
H	-1.023209	0.425243	-1.889690
H	-2.520016	0.296391	0.559852
H	-1.402634	-3.422808	-1.334867
H	-3.676260	-2.260575	2.791009
H	-4.868120	-2.669849	1.577680
H	-5.988382	-0.692475	0.301141
H	-3.861625	-0.207557	3.980731
H	-7.153964	1.439812	0.690116
H	-5.025905	1.930168	4.371710
H	-6.679913	2.762371	2.729896

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	1.438483
O1	C10	1.330091
O2	C10	1.209636
O3	C17	1.347666
O3	C18	1.354656
C4	C5	1.500098
C4	C7	1.509670
C4	C8	1.508373
C4	C6	1.519136
C5	H26	1.084536
C5	C9	1.475802
C5	C6	1.515207
C6	H27	1.084873
C6	C10	1.476755
C7	H28	1.092204
C7	H29	1.089401
C7	H30	1.091902
C8	H33	1.092092
C8	H32	1.088163
C8	H31	1.092205
C9	H34	1.086345
C9	C11	1.337832
C11	C13	1.498452
C11	C12	1.500091
C12	H35	1.093563
C12	H37	1.093485
C12	H36	1.090190
C13	H38	1.093210
C13	H40	1.093920
C13	H39	1.088371
C14	H42	1.091710
C14	C15	1.483447
C14	H41	1.092095
C15	C17	1.352854
C15	C16	1.432701
C16	C18	1.354144
C16	H43	1.078948
C17	H44	1.079418
C18	C19	1.489033
C19	H45	1.094456
C19	C20	1.505128
C19	H46	1.093875
C20	C21	1.393879
C20	C22	1.390038
C21	C23	1.386023
C21	H47	1.084173
C22	H48	1.083835
C22	C24	1.390156
C23	C25	1.390026
C23	H49	1.082782
C24	C25	1.386685
C24	H50	1.082708
C25	H51	1.082625

Solvation input


CPCM Dielectric	-0.02567488Eh
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	-1079.75539535	Eh
Nuclear Repulsion	2002.10474646	Eh
Electronic Energy	-3081.86014181	Eh
One Electron Energy	-5443.09475687	Eh
Two Electron Energy	2361.23461506	Eh
Potential Energy	-2154.60141969	Eh
Kinetic Energy	1074.84602434	Eh
Virial Ratio	2.00456751
Dispersion correction	-0.020964063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.80479	-31.73950	0.06528
y	10.17315	-10.33990	-0.16675
z	-1.53049	2.44011	0.90962
μ [Debye]			2.35645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75539535	Eh
Final Single Point Energy	-1079.77635942
CPCM Dielectric	-0.02567488	Eh
Nuclear Repulsion	2002.10474646	Eh
Dispersion correction	-0.020964063	Eh

Report data

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