Resmethrin_RS_CONF195_octanol

Title:	Resmethrin_RS_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415809
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_CONF195_octanol
O	1.692783	1.650514	1.024434
O	1.634974	0.731924	-1.011051
O	-2.562398	2.388589	1.144717
C	1.851177	-1.937113	0.608834
C	3.232432	-1.603739	0.165292
C	2.400642	-0.541011	0.874487
C	0.748290	-2.152191	-0.398201
C	1.702674	-2.804907	1.835595
C	3.616901	-1.508602	-1.265592
C	1.881324	0.642811	0.168654
C	4.586040	-0.724984	-1.742581
C	4.938123	-0.713082	-3.198197
C	5.362868	0.226704	-0.885906
C	1.016086	2.826880	0.550402
C	-0.453585	2.600332	0.487158
C	-1.233785	2.082358	-0.597994
C	-1.322821	2.767100	1.512163
C	-2.503349	1.971468	-0.142338
C	-3.741987	1.401661	-0.733335
C	-3.992622	0.006674	-0.208371
C	-4.858647	-0.214672	0.857118
C	-3.307461	-1.076793	-0.753435
C	-5.036192	-1.493795	1.370409
C	-3.483553	-2.354952	-0.244107
C	-4.348291	-2.567072	0.822528
H	4.019479	-1.986785	0.811101
H	2.672943	-0.348951	1.905876
H	0.867665	-1.581918	-1.315157
H	0.705507	-3.208175	-0.673940
H	-0.220281	-1.889353	0.032883
H	0.750705	-2.618161	2.336931
H	1.730370	-3.861953	1.561655
H	2.499771	-2.631035	2.559728
H	3.083877	-2.152175	-1.959847
H	4.309756	-1.387823	-3.779777
H	5.980348	-1.003895	-3.355180
H	4.831744	0.290927	-3.618275
H	6.434728	0.146745	-1.083403
H	5.208011	0.070561	0.180577
H	5.084411	1.260310	-1.112583
H	1.419219	3.145859	-0.411162
H	1.256381	3.594553	1.284413
H	-0.889801	1.822193	-1.586061
H	-1.202728	3.135907	2.519555
H	-3.620756	1.378774	-1.817379
H	-4.598669	2.045986	-0.520967
H	-5.400866	0.617781	1.290282
H	-2.627300	-0.918305	-1.582779
H	-5.714088	-1.650602	2.199953
H	-2.945660	-3.187066	-0.680874
H	-4.486397	-3.564044	1.221156

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	1.335430
O1	C14	1.437519
O2	C10	1.208443
O3	C18	1.354248
O3	C17	1.347159
C4	C6	1.523675
C4	C5	1.488534
C4	C8	1.509987
C4	C7	1.508886
C5	C6	1.524540
C5	H26	1.087767
C5	C9	1.484687
C6	C10	1.472863
C6	H27	1.083881
C7	H28	1.086402
C7	H30	1.092267
C7	H29	1.092229
C8	H32	1.092317
C8	H33	1.090855
C8	H31	1.091997
C9	C11	1.334468
C9	H34	1.086412
C11	C12	1.497639
C11	C13	1.497686
C12	H36	1.093366
C12	H35	1.090117
C12	H37	1.093534
C13	H40	1.094195
C13	H38	1.092832
C13	H39	1.088920
C14	H42	1.088961
C14	H41	1.090353
C14	C15	1.488374
C15	C17	1.354259
C15	C16	1.433375
C16	C18	1.353407
C16	H43	1.078094
C17	H44	1.079481
C18	C19	1.485995
C19	H45	1.091042
C19	H46	1.092776
C19	C20	1.511421
C20	C21	1.390777
C20	C22	1.392997
C21	H47	1.083794
C21	C23	1.389657
C22	H48	1.084227
C22	C24	1.387124
C23	H49	1.082716
C23	C25	1.387554
C24	H50	1.082824
C24	C25	1.389416
C25	H51	1.082557

Solvation input


CPCM Dielectric	-0.02539629Eh
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	-1079.74935564	Eh
Nuclear Repulsion	2170.71324466	Eh
Electronic Energy	-3250.46260030	Eh
One Electron Energy	-5781.31818864	Eh
Two Electron Energy	2530.85558834	Eh
Potential Energy	-2154.61478833	Eh
Kinetic Energy	1074.86543269	Eh
Virial Ratio	2.00454375
Dispersion correction	-0.025184097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.25275	-18.04879	0.20395
y	-13.49139	13.45371	-0.03768
z	-5.36547	5.99226	0.62680
μ [Debye]			1.67815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74935564	Eh
Final Single Point Energy	-1079.77453973
CPCM Dielectric	-0.02539629	Eh
Nuclear Repulsion	2170.71324466	Eh
Dispersion correction	-0.025184097	Eh

Report data

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