Resmethrin_RR_CONF180_octanol

Title:	Resmethrin_RR_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445405
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_CONF180_octanol
O	1.481639	-1.778203	-1.053903
O	2.398369	-2.129134	0.953929
O	-1.859836	-2.887277	1.491243
C	1.677391	1.174353	0.082852
C	2.446002	0.940820	-1.186510
C	2.640734	0.001391	-0.028287
C	2.102759	2.287702	1.006980
C	0.184903	0.943491	0.075892
C	3.573885	1.812646	-1.607418
C	2.169255	-1.398160	0.017575
C	3.447099	2.906711	-2.362379
C	4.639334	3.716136	-2.772110
C	2.128202	3.415932	-2.855924
C	0.809502	-3.050240	-1.004035
C	-0.441255	-2.928899	-0.211481
C	-1.662434	-2.312911	-0.634702
C	-0.626151	-3.253509	1.089888
C	-2.485348	-2.306855	0.439435
C	-3.817999	-1.690918	0.680681
C	-3.657672	-0.246026	1.094027
C	-3.351477	0.090637	2.410000
C	-3.742720	0.768405	0.144860
C	-3.131575	1.413940	2.767568
C	-3.526977	2.092863	0.500535
C	-3.216622	2.419432	1.813477
H	1.839255	0.553128	-1.999792
H	3.554493	0.131922	0.543339
H	1.766759	2.090354	2.027175
H	1.661733	3.237002	0.693933
H	3.184341	2.419653	1.034128
H	-0.331085	1.887610	-0.110716
H	-0.164896	0.565411	1.039462
H	-0.136651	0.245314	-0.694515
H	4.568589	1.523977	-1.278715
H	4.552292	4.749328	-2.425163
H	5.570081	3.306632	-2.379198
H	4.726671	3.763318	-3.861022
H	1.284637	2.803857	-2.540122
H	1.951526	4.433763	-2.497748
H	2.113643	3.469067	-3.947891
H	1.469964	-3.823104	-0.610365
H	0.595676	-3.288031	-2.044805
H	-1.885165	-1.910022	-1.610942
H	-0.000315	-3.738931	1.822368
H	-4.360113	-2.252491	1.444805
H	-4.404291	-1.751845	-0.237118
H	-3.281474	-0.686332	3.162546
H	-3.979864	0.520205	-0.883305
H	-2.891918	1.660141	3.794294
H	-3.601189	2.869813	-0.249973
H	-3.045139	3.451236	2.092318

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	1.439560
O1	C10	1.328651
O2	C10	1.209783
O3	C17	1.348032
O3	C18	1.354421
C4	C6	1.521914
C4	C5	1.502192
C4	C7	1.508143
C4	C8	1.510254
C5	C9	1.486393
C5	H26	1.086220
C5	C6	1.503971
C6	H27	1.085703
C6	C10	1.477545
C7	H28	1.092081
C7	H30	1.089939
C7	H29	1.092553
C8	H31	1.091983
C8	H33	1.088290
C8	H32	1.092598
C9	H34	1.086652
C9	C11	1.335297
C11	C13	1.497459
C11	C12	1.498156
C12	H35	1.093359
C12	H37	1.093427
C12	H36	1.090121
C13	H40	1.093356
C13	H38	1.089022
C13	H39	1.093382
C14	H42	1.088792
C14	H41	1.090186
C14	C15	1.485685
C15	C17	1.353927
C15	C16	1.431725
C16	H43	1.079339
C16	C18	1.353142
C17	H44	1.078811
C18	C19	1.487796
C19	H46	1.090782
C19	C20	1.511381
C19	H45	1.092308
C20	C21	1.392438
C20	C22	1.391841
C21	C23	1.388288
C21	H47	1.083931
C22	C24	1.388250
C22	H48	1.083957
C23	C25	1.388718
C23	H49	1.082690
C24	C25	1.388087
C24	H50	1.082784
C25	H51	1.082487

Solvation input


CPCM Dielectric	-0.02561074Eh
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	-1079.75028627	Eh
Nuclear Repulsion	2186.62746527	Eh
Electronic Energy	-3266.37775154	Eh
One Electron Energy	-5812.45257472	Eh
Two Electron Energy	2546.07482318	Eh
Potential Energy	-2154.61724740	Eh
Kinetic Energy	1074.86696112	Eh
Virial Ratio	2.00454319
Dispersion correction	-0.027225226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.33694	-11.13672	-0.79977
y	24.55415	-23.58006	0.97410
z	-9.52815	8.34660	-1.18155
μ [Debye]			4.39118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75028627	Eh
Final Single Point Energy	-1079.7775115
CPCM Dielectric	-0.02561074	Eh
Nuclear Repulsion	2186.62746527	Eh
Dispersion correction	-0.027225226	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License