Resmethrin_RR_CONF1092_octanol

Title:	Resmethrin_RR_CONF1092_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462889
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_CONF1092_octanol
O	1.275929	0.378325	0.152781
O	2.915459	1.491821	1.177719
O	-3.093051	0.374732	-0.146741
C	4.710823	-0.652429	-0.286379
C	4.770727	0.658101	-0.992686
C	3.417981	0.055269	-0.671545
C	5.005838	-1.911241	-1.065541
C	5.143531	-0.731947	1.156420
C	5.228530	0.777782	-2.401586
C	2.552291	0.718532	0.320764
C	4.686253	1.572579	-3.327876
C	5.243078	1.643681	-4.716896
C	3.498643	2.449460	-3.075936
C	0.312235	0.980590	1.032579
C	-1.026704	0.469213	0.652693
C	-1.561060	-0.838672	0.890062
C	-2.005290	1.153391	0.017046
C	-2.816354	-0.839789	0.385134
C	-3.899640	-1.855187	0.365203
C	-5.082158	-1.421227	1.198056
C	-6.248826	-0.962153	0.597559
C	-5.003368	-1.437696	2.588774
C	-7.319993	-0.530578	1.370179
C	-6.070388	-1.007709	3.362655
C	-7.233248	-0.550700	2.754425
H	5.031812	1.497798	-0.352144
H	2.883137	-0.395641	-1.499843
H	4.535914	-2.775524	-0.592185
H	6.080961	-2.100560	-1.099576
H	4.645273	-1.862641	-2.093202
H	4.599646	-1.515162	1.688676
H	5.003528	0.201343	1.697343
H	6.205869	-0.979880	1.207577
H	6.098431	0.186866	-2.676990
H	5.578461	2.657081	-4.953117
H	6.087380	0.968927	-4.858367
H	4.480802	1.391138	-5.458822
H	3.159898	2.434865	-2.041808
H	3.727438	3.486815	-3.334025
H	2.657397	2.154916	-3.709393
H	0.348973	2.068395	0.942413
H	0.546435	0.720080	2.067115
H	-1.071203	-1.662978	1.384624
H	-2.064954	2.163577	-0.358109
H	-3.486359	-2.789736	0.748550
H	-4.219918	-2.049192	-0.662149
H	-6.323311	-0.943464	-0.483397
H	-4.097651	-1.789429	3.069898
H	-8.222053	-0.175766	0.887952
H	-5.995333	-1.028768	4.442494
H	-8.066398	-0.213128	3.357420

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	1.331563
O1	C14	1.437176
O2	C10	1.210057
O3	C17	1.347724
O3	C18	1.354442
C4	C5	1.489949
C4	C8	1.508386
C4	C7	1.509548
C4	C6	1.523361
C5	H26	1.087911
C5	C9	1.486239
C5	C6	1.515407
C6	C10	1.474454
C6	H27	1.084184
C7	H28	1.091732
C7	H29	1.092195
C7	H30	1.090163
C8	H32	1.087763
C8	H33	1.092085
C8	H31	1.092032
C9	C11	1.335582
C9	H34	1.087086
C11	C13	1.497602
C11	C12	1.498161
C12	H35	1.093280
C12	H36	1.090024
C12	H37	1.093296
C13	H38	1.088293
C13	H40	1.093489
C13	H39	1.093189
C14	H41	1.092154
C14	H42	1.092236
C14	C15	1.482760
C15	C16	1.432635
C15	C17	1.352693
C16	C18	1.353040
C16	H43	1.078903
C17	H44	1.079248
C18	C19	1.484904
C19	C20	1.510071
C19	H45	1.091393
C19	H46	1.093466
C20	C22	1.393045
C20	C21	1.390129
C21	H47	1.083680
C21	C23	1.389459
C22	H48	1.084214
C22	C24	1.386475
C23	C25	1.387107
C23	H49	1.082657
C24	H50	1.082649
C24	C25	1.389620
C25	H51	1.082449

Solvation input


CPCM Dielectric	-0.02567982Eh
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	-1079.75463226	Eh
Nuclear Repulsion	2013.25857568	Eh
Electronic Energy	-3093.01320793	Eh
One Electron Energy	-5465.45061330	Eh
Two Electron Energy	2372.43740537	Eh
Potential Energy	-2154.62163542	Eh
Kinetic Energy	1074.86700316	Eh
Virial Ratio	2.00454719
Dispersion correction	-0.021836728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.29225	-26.57984	-0.28759
y	-0.90241	0.13613	-0.76628
z	-12.45513	11.75229	-0.70284
μ [Debye]			2.74217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75463226	Eh
Final Single Point Energy	-1079.77646899
CPCM Dielectric	-0.02567982	Eh
Nuclear Repulsion	2013.25857568	Eh
Dispersion correction	-0.021836728	Eh

Report data

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