Resmethrin_RR_CONF743_octanol

Title:	Resmethrin_RR_CONF743_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463063
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_CONF743_octanol
O	1.683246	-1.761281	0.030583
O	1.806862	0.190469	1.115514
O	-2.768604	-1.970174	-0.314480
C	4.610810	0.258527	-0.327400
C	3.648646	1.199771	-0.988289
C	3.238561	-0.238031	-0.752228
C	5.778735	-0.280227	-1.117457
C	4.935090	0.467500	1.131268
C	3.829595	1.677431	-2.374267
C	2.183138	-0.544439	0.231995
C	3.853359	2.951874	-2.776758
C	4.034512	3.294782	-4.224734
C	3.717370	4.136062	-1.869635
C	0.657824	-2.239432	0.916692
C	-0.701094	-1.825315	0.479201
C	-1.313793	-0.528703	0.525983
C	-1.638012	-2.650771	-0.043130
C	-2.564981	-0.677135	0.032049
C	-3.710365	0.257807	-0.121437
C	-4.761577	0.021315	0.936618
C	-4.697415	0.697175	2.151723
C	-5.780560	-0.905492	0.737624
C	-5.632945	0.455892	3.147501
C	-6.716095	-1.151723	1.733489
C	-6.644794	-0.472416	2.941872
H	3.187939	1.904699	-0.304223
H	3.243483	-0.888764	-1.620137
H	5.524105	-0.508823	-2.151758
H	6.157891	-1.197686	-0.662988
H	6.596645	0.443502	-1.130449
H	4.137381	0.957821	1.684719
H	5.824771	1.094040	1.221288
H	5.153930	-0.481628	1.625467
H	3.951710	0.908304	-3.131723
H	4.909562	3.933123	-4.372921
H	4.156097	2.408550	-4.847572
H	3.176432	3.856684	-4.604093
H	3.565673	3.875681	-0.824247
H	4.611125	4.763581	-1.924964
H	2.881437	4.767467	-2.180899
H	0.864798	-1.922293	1.940128
H	0.743912	-3.325427	0.882917
H	-0.884023	0.390706	0.888547
H	-1.636906	-3.706834	-0.266300
H	-4.148245	0.154758	-1.118026
H	-3.327013	1.276337	-0.047453
H	-3.908331	1.420881	2.320049
H	-5.848804	-1.436391	-0.204560
H	-5.571253	0.993469	4.085103
H	-7.503182	-1.875360	1.563945
H	-7.375244	-0.662824	3.717575

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	1.437118
O1	C10	1.330851
O2	C10	1.209247
O3	C18	1.354066
O3	C17	1.347250
C4	C8	1.508821
C4	C6	1.519907
C4	C7	1.509468
C4	C5	1.499491
C5	H26	1.084952
C5	C9	1.477104
C5	C6	1.513661
C6	H27	1.084778
C6	C10	1.475296
C7	H29	1.091802
C7	H28	1.089436
C7	H30	1.092213
C8	H32	1.091874
C8	H33	1.092231
C8	H31	1.087687
C9	C11	1.336701
C9	H34	1.086374
C11	C12	1.499012
C11	C13	1.497887
C12	H35	1.093230
C12	H36	1.090008
C12	H37	1.093594
C13	H40	1.092859
C13	H39	1.093453
C13	H38	1.087955
C14	H41	1.091255
C14	H42	1.089925
C14	C15	1.486455
C15	C17	1.353522
C15	C16	1.434849
C16	C18	1.353320
C16	H43	1.077714
C17	H44	1.079386
C18	C19	1.486465
C19	H46	1.090796
C19	H45	1.093411
C19	C20	1.510118
C20	C21	1.391899
C20	C22	1.391724
C21	C23	1.387446
C21	H47	1.083853
C22	C24	1.388381
C22	H48	1.083615
C23	H49	1.082540
C23	C25	1.388480
C24	H50	1.082544
C24	C25	1.388067
C25	H51	1.082371

Solvation input


CPCM Dielectric	-0.02493165Eh
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	-1079.75496521	Eh
Nuclear Repulsion	2034.37222650	Eh
Electronic Energy	-3114.12719171	Eh
One Electron Energy	-5508.08842724	Eh
Two Electron Energy	2393.96123553	Eh
Potential Energy	-2154.62600181	Eh
Kinetic Energy	1074.87103659	Eh
Virial Ratio	2.00454373
Dispersion correction	-0.021616893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.01324	-26.52062	0.49262
y	15.48801	-15.68868	-0.20067
z	-9.45870	8.88771	-0.57099
μ [Debye]			1.98354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75496521	Eh
Final Single Point Energy	-1079.77658211
CPCM Dielectric	-0.02493165	Eh
Nuclear Repulsion	2034.3722265	Eh
Dispersion correction	-0.021616893	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License