Resmethrin_RR_CONF1058_octanol

Title:	Resmethrin_RR_CONF1058_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445450
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_CONF1058_octanol
O	1.095532	-0.978552	0.093800
O	2.776776	-0.569031	1.503972
O	-2.623270	-3.270330	-0.185134
C	4.350871	-0.121932	-1.182507
C	3.999649	1.204451	-0.578280
C	2.915198	0.160582	-0.773559
C	4.595529	-0.225145	-2.668806
C	5.216300	-1.061780	-0.379461
C	3.956709	2.457223	-1.355386
C	2.292932	-0.483251	0.398652
C	4.490139	3.616949	-0.959989
C	4.397715	4.843497	-1.814758
C	5.215011	3.779609	0.350753
C	0.383900	-1.671534	1.133601
C	-0.946767	-2.052358	0.600382
C	-2.086247	-1.206544	0.403117
C	-1.339389	-3.290692	0.222929
C	-3.076355	-1.998825	-0.072234
C	-4.485364	-1.740238	-0.482075
C	-5.093932	-0.594634	0.283360
C	-5.386463	-0.737100	1.639031
C	-5.366948	0.619413	-0.335589
C	-5.941756	0.310115	2.357196
C	-5.923001	1.672719	0.381964
C	-6.211117	1.521006	1.729733
H	4.323111	1.313071	0.452308
H	2.237121	0.327624	-1.603378
H	4.468502	-1.256692	-3.003654
H	5.616279	0.077314	-2.912216
H	3.917676	0.392712	-3.256595
H	4.988754	-2.104860	-0.609837
H	5.117979	-0.925325	0.695062
H	6.265133	-0.893264	-0.632934
H	3.449339	2.422713	-2.314978
H	5.391900	5.219393	-2.072073
H	3.856606	4.659893	-2.743316
H	3.891356	5.654754	-1.284370
H	4.569332	3.570170	1.206327
H	6.075697	3.112744	0.430629
H	5.586127	4.797202	0.472924
H	0.278546	-1.022643	2.005379
H	0.944534	-2.558229	1.437586
H	-2.151270	-0.148478	0.604553
H	-0.835191	-4.244866	0.207211
H	-5.073384	-2.648020	-0.321076
H	-4.531633	-1.534284	-1.555811
H	-5.178350	-1.678033	2.135844
H	-5.145500	0.745322	-1.389000
H	-6.167232	0.181517	3.408385
H	-6.130568	2.611820	-0.115267
H	-6.644849	2.339243	2.290373

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	1.437995
O1	C10	1.331174
O2	C10	1.209626
O3	C17	1.347323
O3	C18	1.354532
C4	C5	1.499246
C4	C6	1.519279
C4	C7	1.509833
C4	C8	1.509028
C5	H26	1.085605
C5	C9	1.474848
C5	C6	1.517837
C6	H27	1.084570
C6	C10	1.475064
C7	H28	1.091947
C7	H29	1.092090
C7	H30	1.089370
C8	H33	1.092107
C8	H31	1.092184
C8	H32	1.087606
C9	C11	1.336357
C9	H34	1.086017
C11	C13	1.506633
C11	C12	1.497863
C12	H35	1.093578
C12	H36	1.090289
C12	H37	1.093549
C13	H40	1.090022
C13	H39	1.091728
C13	H38	1.092141
C14	H41	1.091859
C14	C15	1.483248
C14	H42	1.092220
C15	C17	1.352810
C15	C16	1.432735
C16	C18	1.354246
C16	H43	1.079031
C17	H44	1.079310
C18	C19	1.490015
C19	H46	1.094288
C19	H45	1.093506
C19	C20	1.506205
C20	C22	1.389801
C20	C21	1.394172
C21	C23	1.385919
C21	H47	1.084200
C22	H48	1.083774
C22	C24	1.390515
C23	H49	1.082763
C23	C25	1.390152
C24	H50	1.082697
C24	C25	1.386546
C25	H51	1.082568

Solvation input


CPCM Dielectric	-0.02536426Eh
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	-1079.75373192	Eh
Nuclear Repulsion	2005.70519252	Eh
Electronic Energy	-3085.45892444	Eh
One Electron Energy	-5450.34051295	Eh
Two Electron Energy	2364.88158851	Eh
Potential Energy	-2154.59918430	Eh
Kinetic Energy	1074.84545238	Eh
Virial Ratio	2.00456650
Dispersion correction	-0.021014595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.28250	-27.61368	-0.33118
y	17.08943	-16.86028	0.22915
z	-7.98344	7.18155	-0.80189
μ [Debye]			2.28085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75373192	Eh
Final Single Point Energy	-1079.77474652
CPCM Dielectric	-0.02536426	Eh
Nuclear Repulsion	2005.70519252	Eh
Dispersion correction	-0.021014595	Eh

Report data

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