Resmethrin_RS_CONF10_octanol

Title:	Resmethrin_RS_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409012
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_RS_CONF10_octanol
O	2.162660	1.998592	0.047510
O	1.793955	0.229390	1.364773
O	-1.978943	3.370556	-0.782313
C	4.242459	-1.013892	-0.118845
C	3.023575	-1.444080	-0.855829
C	3.233413	0.039921	-0.541702
C	4.432350	-1.369941	1.334569
C	5.541139	-0.988902	-0.890601
C	1.950827	-2.248452	-0.221779
C	2.333914	0.721956	0.402449
C	0.681917	-2.283825	-0.634007
C	-0.330363	-3.159312	0.036783
C	0.164952	-1.453215	-1.768876
C	1.258627	2.808587	0.813437
C	-0.116787	2.753737	0.251978
C	-1.051401	1.664475	0.280106
C	-0.741135	3.753980	-0.410114
C	-2.162823	2.095969	-0.362437
C	-3.480077	1.479740	-0.683843
C	-3.642563	0.104088	-0.096062
C	-3.702031	-0.075463	1.284931
C	-3.755670	-1.011834	-0.919175
C	-3.865935	-1.341087	1.828111
C	-3.929787	-2.280028	-0.378638
C	-3.982948	-2.448553	0.996955
H	3.174166	-1.651940	-1.912150
H	3.532737	0.654748	-1.382603
H	3.509863	-1.407970	1.906775
H	4.909731	-2.348962	1.412967
H	5.092126	-0.647138	1.818972
H	6.023088	-1.968434	-0.858207
H	5.389028	-0.730754	-1.939692
H	6.238089	-0.262673	-0.467279
H	2.238094	-2.877396	0.615791
H	0.115662	-3.789614	0.806438
H	-0.835019	-3.809705	-0.682821
H	-1.110539	-2.555217	0.507294
H	0.821393	-0.622745	-2.026420
H	-0.819026	-1.041356	-1.533311
H	0.033578	-2.060898	-2.669432
H	1.652678	3.822168	0.746952
H	1.275174	2.513734	1.863098
H	-0.907857	0.696627	0.732458
H	-0.440073	4.757398	-0.670127
H	-3.604207	1.431487	-1.769819
H	-4.279431	2.133812	-0.318923
H	-3.620262	0.782618	1.942101
H	-3.712761	-0.889063	-1.995140
H	-3.906883	-1.463165	2.903140
H	-4.017370	-3.136412	-1.035220
H	-4.112908	-3.436169	1.420891

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	1.336080
O1	C14	1.435274
O2	C10	1.208406
O3	C17	1.348227
O3	C18	1.354503
C4	C8	1.510894
C4	C7	1.508390
C4	C5	1.487913
C4	C6	1.519047
C5	H26	1.087059
C5	C9	1.483180
C5	C6	1.531328
C6	C10	1.471629
C6	H27	1.083846
C7	H28	1.086208
C7	H29	1.092026
C7	H30	1.091968
C8	H33	1.091948
C8	H32	1.091041
C8	H31	1.092157
C9	C11	1.334659
C9	H34	1.086101
C11	C13	1.498364
C11	C12	1.497046
C12	H37	1.093154
C12	H36	1.093398
C12	H35	1.090224
C13	H40	1.094321
C13	H38	1.089460
C13	H39	1.092397
C14	H41	1.089515
C14	H42	1.090413
C14	C15	1.486610
C15	C16	1.435544
C15	C17	1.352280
C16	H43	1.077941
C16	C18	1.354366
C17	H44	1.079395
C18	C19	1.489362
C19	H46	1.095419
C19	H45	1.094112
C19	C20	1.504761
C20	C21	1.393885
C20	C22	1.391255
C21	H47	1.083910
C21	C23	1.386980
C22	H48	1.083796
C22	C24	1.389537
C23	H49	1.082713
C23	C25	1.389602
C24	H50	1.082665
C24	C25	1.386897
C25	H51	1.082588

Solvation input


CPCM Dielectric	-0.02428370Eh
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	-1079.74982198	Eh
Nuclear Repulsion	2211.81594785	Eh
Electronic Energy	-3291.56576983	Eh
One Electron Energy	-5863.37964686	Eh
Two Electron Energy	2571.81387703	Eh
Potential Energy	-2154.61385387	Eh
Kinetic Energy	1074.86403189	Eh
Virial Ratio	2.00454550
Dispersion correction	-0.027986342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.06325	-11.92767	0.13558
y	-16.94130	17.15469	0.21339
z	-2.38887	1.63761	-0.75127
μ [Debye]			2.01479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74982198	Eh
Final Single Point Energy	-1079.77780832
CPCM Dielectric	-0.0242837	Eh
Nuclear Repulsion	2211.81594785	Eh
Dispersion correction	-0.027986342	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License