Resmethrin_RS_CONF693_octanol

Title:	Resmethrin_RS_CONF693_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408952
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_CONF693_octanol
O	1.781602	1.033652	-1.221065
O	1.650951	-0.953032	-0.209465
O	-2.409743	2.214458	-0.295878
C	3.938830	0.160740	1.600266
C	4.604235	-0.574139	0.489970
C	3.539875	0.475526	0.167715
C	2.989481	-0.548343	2.533614
C	4.731167	1.248679	2.286405
C	4.401446	-2.026837	0.258746
C	2.243260	0.081591	-0.407446
C	4.446775	-2.630619	-0.930917
C	4.268791	-4.112313	-1.061106
C	4.642936	-1.895875	-2.220621
C	0.544802	0.797482	-1.910999
C	-0.643027	1.118215	-1.075123
C	-1.228482	0.365397	-0.003248
C	-1.409373	2.227485	-1.198484
C	-2.293751	1.077575	0.430724
C	-3.323200	0.822205	1.470882
C	-4.673679	0.521335	0.865780
C	-4.950437	-0.750260	0.369378
C	-5.648432	1.508032	0.763793
C	-6.178606	-1.031848	-0.210278
C	-6.878620	1.230047	0.180853
C	-7.147557	-0.040804	-0.306745
H	5.600849	-0.217334	0.240882
H	3.920674	1.414322	-0.217183
H	2.454352	-1.376838	2.077698
H	3.546120	-0.946747	3.384588
H	2.247073	0.148468	2.928044
H	5.413187	1.752412	1.599969
H	4.071012	2.005164	2.715578
H	5.329542	0.831809	3.099407
H	4.235056	-2.640479	1.139862
H	4.103812	-4.593958	-0.097146
H	5.143304	-4.576762	-1.524879
H	3.417197	-4.348609	-1.704949
H	4.798095	-0.826324	-2.089670
H	3.776056	-2.030227	-2.873796
H	5.502259	-2.292617	-2.767873
H	0.509638	-0.228184	-2.281379
H	0.580975	1.460018	-2.774929
H	-0.905654	-0.585263	0.387790
H	-1.361822	3.076757	-1.863077
H	-3.398456	1.680055	2.144560
H	-2.985087	-0.022839	2.072844
H	-4.198085	-1.527887	0.439592
H	-5.448126	2.501711	1.147269
H	-6.380923	-2.027317	-0.585131
H	-7.628354	2.008100	0.110580
H	-8.107067	-0.259604	-0.757758

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	1.334737
O1	C14	1.435778
O2	C10	1.208500
O3	C17	1.347445
O3	C18	1.354218
C4	C7	1.508377
C4	C8	1.510694
C4	C5	1.488478
C4	C6	1.520019
C5	H26	1.087471
C5	C6	1.529218
C5	C9	1.484897
C6	H27	1.083740
C6	C10	1.472143
C7	H30	1.091920
C7	H29	1.092122
C7	H28	1.086566
C8	H32	1.091908
C8	H33	1.092156
C8	H31	1.090914
C9	C11	1.334880
C9	H34	1.086558
C11	C13	1.497219
C11	C12	1.498014
C12	H37	1.093427
C12	H36	1.093422
C12	H35	1.090146
C13	H38	1.088651
C13	H40	1.093309
C13	H39	1.093695
C14	H42	1.089329
C14	C15	1.487446
C14	H41	1.091058
C15	C17	1.353877
C15	C16	1.434715
C16	H43	1.077443
C16	C18	1.352896
C17	H44	1.079448
C18	C19	1.485566
C19	H45	1.093349
C19	H46	1.091228
C19	C20	1.510121
C20	C21	1.392826
C20	C22	1.390725
C21	H47	1.084282
C21	C23	1.386972
C22	C24	1.389409
C22	H48	1.083778
C23	H49	1.082777
C23	C25	1.389367
C24	H50	1.082777
C24	C25	1.387495
C25	H51	1.082564

Solvation input


CPCM Dielectric	-0.02543594Eh
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	-1079.75086839	Eh
Nuclear Repulsion	2082.70578033	Eh
Electronic Energy	-3162.45664872	Eh
One Electron Energy	-5605.14896197	Eh
Two Electron Energy	2442.69231325	Eh
Potential Energy	-2154.61902987	Eh
Kinetic Energy	1074.86816148	Eh
Virial Ratio	2.00454261
Dispersion correction	-0.023255929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.29637	-22.73459	0.56178
y	-10.96078	11.44669	0.48592
z	3.57261	-3.74107	-0.16847
μ [Debye]			1.93593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75086839	Eh
Final Single Point Energy	-1079.77412432
CPCM Dielectric	-0.02543594	Eh
Nuclear Repulsion	2082.70578033	Eh
Dispersion correction	-0.023255929	Eh

Report data

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