Resmethrin_RR_CONF807_octanol

Title:	Resmethrin_RR_CONF807_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463076
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF807_octanol
O	1.400310	-1.636664	-1.142018
O	0.534476	0.382484	-1.561344
O	-1.692384	-1.785792	1.693327
C	2.978621	1.270949	0.238432
C	3.252197	1.568321	-1.195302
C	2.797116	0.176024	-0.806204
C	4.137951	1.064523	1.182295
C	1.781957	1.905480	0.902917
C	4.627070	1.778842	-1.719562
C	1.465043	-0.302939	-1.210080
C	5.031574	1.450870	-2.949294
C	6.433078	1.713352	-3.408080
C	4.141013	0.798277	-3.961036
C	0.151797	-2.255883	-1.442165
C	-0.816653	-2.110180	-0.319250
C	-2.238279	-2.253725	-0.397105
C	-0.545892	-1.829694	0.976252
C	-2.716845	-2.044181	0.852868
C	-4.091452	-1.988996	1.410129
C	-4.470951	-0.600600	1.872663
C	-4.431649	0.471764	0.983422
C	-4.866427	-0.366534	3.184642
C	-4.780378	1.747754	1.397677
C	-5.218981	0.911229	3.602848
C	-5.175397	1.972352	2.711170
H	2.477058	2.154182	-1.684461
H	3.563352	-0.591013	-0.790819
H	4.499225	2.020974	1.566617
H	4.979492	0.555911	0.711494
H	3.829345	0.463045	2.039653
H	0.972722	2.126913	0.210117
H	2.079242	2.848502	1.366853
H	1.383187	1.265201	1.692841
H	5.339325	2.255420	-1.051354
H	7.045062	2.166727	-2.628247
H	6.921617	0.787756	-3.724366
H	6.445084	2.379001	-4.275404
H	4.118236	1.378927	-4.886956
H	4.521626	-0.191164	-4.229560
H	3.113994	0.678528	-3.620006
H	0.393396	-3.305518	-1.616364
H	-0.269379	-1.863470	-2.370510
H	-2.824957	-2.470148	-1.276527
H	0.367653	-1.640623	1.518188
H	-4.194427	-2.693436	2.240146
H	-4.779180	-2.325543	0.631171
H	-4.123053	0.308091	-0.042988
H	-4.899430	-1.189660	3.888994
H	-4.743865	2.569891	0.693993
H	-5.522708	1.075831	4.628982
H	-5.445243	2.969243	3.035677

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	1.337028
O1	C14	1.425589
O2	C10	1.207951
O3	C18	1.350058
O3	C17	1.352985
C4	C5	1.489586
C4	C8	1.508700
C4	C6	1.524162
C4	C7	1.509150
C5	H26	1.087819
C5	C9	1.486420
C5	C6	1.515581
C6	H27	1.084297
C6	C10	1.472053
C7	H30	1.091822
C7	H29	1.090198
C7	H28	1.092255
C8	H31	1.088056
C8	H32	1.092202
C8	H33	1.092225
C9	C11	1.335451
C9	H34	1.086709
C11	C12	1.497863
C11	C13	1.497531
C12	H37	1.093382
C12	H35	1.090052
C12	H36	1.093360
C13	H39	1.093602
C13	H40	1.088765
C13	H38	1.093161
C14	H42	1.092338
C14	H41	1.091077
C14	C15	1.489988
C15	C16	1.430974
C15	C17	1.352889
C16	H43	1.079080
C16	C18	1.354757
C17	H44	1.078892
C18	C19	1.484294
C19	H46	1.092250
C19	H45	1.093512
C19	C20	1.511820
C20	C21	1.393649
C20	C22	1.390136
C21	H47	1.084222
C21	C23	1.386135
C22	C24	1.389917
C22	H48	1.083853
C23	C25	1.389873
C23	H49	1.082781
C24	C25	1.386712
C24	H50	1.082726
C25	H51	1.082549

Solvation input


CPCM Dielectric	-0.02637781Eh
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	-1079.75254329	Eh
Nuclear Repulsion	2086.25665830	Eh
Electronic Energy	-3166.00920159	Eh
One Electron Energy	-5611.99816354	Eh
Two Electron Energy	2445.98896195	Eh
Potential Energy	-2154.61051430	Eh
Kinetic Energy	1074.85797101	Eh
Virial Ratio	2.00455369
Dispersion correction	-0.023177676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.78874	-23.18819	0.60054
y	10.95245	-11.66688	-0.71442
z	-7.40184	7.26239	-0.13945
μ [Debye]			2.39861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75254329	Eh
Final Single Point Energy	-1079.77572097
CPCM Dielectric	-0.02637781	Eh
Nuclear Repulsion	2086.2566583	Eh
Dispersion correction	-0.023177676	Eh

Report data

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