Resmethrin_RR_CONF687_octanol

Title:	Resmethrin_RR_CONF687_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405173
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_CONF687_octanol
O	1.948289	-2.214024	-0.282921
O	1.805216	-0.691746	1.349536
O	-2.060276	-1.163212	-0.897903
C	4.405331	0.480885	0.039960
C	3.218451	1.213222	-0.481917
C	3.241341	-0.312691	-0.529624
C	5.669342	0.430728	-0.784878
C	4.677090	0.498656	1.524369
C	3.225149	1.992482	-1.742135
C	2.277832	-1.054796	0.298535
C	2.134038	2.469910	-2.348162
C	2.234786	3.281214	-3.603513
C	0.740412	2.249123	-1.843732
C	0.895365	-2.972355	0.307008
C	-0.436039	-2.367721	0.015250
C	-1.662949	-2.637642	0.700363
C	-0.742790	-1.467724	-0.947620
C	-2.613687	-1.878814	0.103850
C	-4.054002	-1.655277	0.391223
C	-4.299125	-0.293751	1.000341
C	-4.925666	0.715795	0.278616
C	-3.872687	-0.024774	2.299246
C	-5.125732	1.970349	0.843111
C	-4.071032	1.224994	2.865344
C	-4.699750	2.228470	2.137623
H	2.562185	1.598789	0.293288
H	3.424477	-0.750933	-1.504097
H	5.476530	0.349712	-1.854468
H	6.274910	-0.431047	-0.497828
H	6.273040	1.325765	-0.620824
H	5.352971	1.322986	1.759395
H	5.163515	-0.424176	1.846603
H	3.780833	0.633786	2.124694
H	4.192094	2.198979	-2.191358
H	1.779830	4.266879	-3.472599
H	3.268196	3.428245	-3.917734
H	1.697068	2.801016	-4.425454
H	0.685326	1.557215	-1.004281
H	0.287989	3.193275	-1.527357
H	0.101744	1.858192	-2.640049
H	1.043263	-3.086900	1.382881
H	0.979896	-3.964594	-0.137448
H	-1.810179	-3.302748	1.537171
H	-0.163932	-0.974585	-1.713112
H	-4.383718	-2.437558	1.077166
H	-4.644400	-1.765843	-0.522005
H	-5.262873	0.522136	-0.733076
H	-3.379029	-0.801478	2.872556
H	-5.615337	2.746217	0.268119
H	-3.735813	1.416601	3.876951
H	-4.855766	3.204766	2.578538

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	1.425388
O1	C10	1.338095
O2	C10	1.208211
O3	C17	1.353133
O3	C18	1.349763
C4	C8	1.509185
C4	C6	1.519560
C4	C7	1.510165
C4	C5	1.489079
C5	C9	1.481702
C5	H26	1.086411
C5	C6	1.526830
C6	H27	1.084063
C6	C10	1.471366
C7	H28	1.089845
C7	H29	1.091681
C7	H30	1.091996
C8	H33	1.087165
C8	H31	1.091592
C8	H32	1.091816
C9	H34	1.086013
C9	C11	1.336312
C11	C12	1.498089
C11	C13	1.498463
C12	H36	1.090087
C12	H37	1.093306
C12	H35	1.093462
C13	H39	1.093711
C13	H38	1.089242
C13	H40	1.093089
C14	H42	1.090516
C14	H41	1.092015
C14	C15	1.491087
C15	C17	1.353222
C15	C16	1.430925
C16	H43	1.079023
C16	C18	1.354825
C17	H44	1.079000
C18	C19	1.485617
C19	C20	1.511576
C19	H45	1.091418
C19	H46	1.093060
C20	C22	1.393324
C20	C21	1.390188
C21	C23	1.390175
C21	H47	1.083851
C22	C24	1.386264
C22	H48	1.084275
C23	C25	1.387029
C23	H49	1.082728
C24	C25	1.389902
C24	H50	1.082790
C25	H51	1.082544

Solvation input


CPCM Dielectric	-0.02660714Eh
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	-1079.75238123	Eh
Nuclear Repulsion	2118.25295076	Eh
Electronic Energy	-3198.00533199	Eh
One Electron Energy	-5676.01569463	Eh
Two Electron Energy	2478.01036264	Eh
Potential Energy	-2154.60772681	Eh
Kinetic Energy	1074.85534557	Eh
Virial Ratio	2.00455600
Dispersion correction	-0.023376506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.35455	-17.21454	0.14001
y	13.62799	-14.03464	-0.40665
z	-6.82886	6.14629	-0.68257
μ [Debye]			2.05063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75238123	Eh
Final Single Point Energy	-1079.77575774
CPCM Dielectric	-0.02660714	Eh
Nuclear Repulsion	2118.25295076	Eh
Dispersion correction	-0.023376506	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License