Resmethrin_RR_CONF346_water

Title:	Resmethrin_RR_CONF346_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415996
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_CONF346_water
O	1.509847	-1.653287	-0.928006
O	2.153885	-1.904035	1.197775
O	-2.191236	-2.589863	1.246447
C	1.759610	1.356920	0.051263
C	2.642621	1.009566	-1.115497
C	2.652723	0.130264	0.114906
C	2.127488	2.499229	0.965536
C	0.267444	1.190619	-0.112373
C	3.864553	1.774807	-1.436433
C	2.089538	-1.232653	0.190330
C	4.249125	2.198117	-2.644975
C	5.543494	2.934458	-2.820661
C	3.478489	1.983872	-3.912465
C	0.773790	-2.891455	-0.881936
C	-0.554374	-2.681100	-0.250461
C	-1.680867	-2.010306	-0.829446
C	-0.926579	-3.006437	1.008759
C	-2.643275	-1.978127	0.119910
C	-3.983227	-1.341715	0.179340
C	-3.934073	-0.072861	0.998228
C	-4.419737	-0.036885	2.300325
C	-3.346644	1.072864	0.466510
C	-4.322126	1.123827	3.059099
C	-3.247556	2.232313	1.220767
C	-3.735093	2.260418	2.522121
H	2.106106	0.606934	-1.966978
H	3.508084	0.244892	0.772767
H	1.811858	3.451216	0.534047
H	3.197172	2.559507	1.160691
H	1.624390	2.390838	1.928153
H	-0.181904	2.148251	-0.382709
H	-0.197028	0.863310	0.820250
H	-0.000652	0.478759	-0.890649
H	4.518533	1.994926	-0.597281
H	6.084642	3.047909	-1.881521
H	6.197179	2.413640	-3.525416
H	5.375903	3.931062	-3.237028
H	2.473963	1.595276	-3.756101
H	3.387031	2.921632	-4.465619
H	4.005706	1.288839	-4.571955
H	1.348381	-3.663187	-0.370142
H	0.670032	-3.184714	-1.924863
H	-1.753726	-1.598636	-1.824052
H	-0.425351	-3.522272	1.812699
H	-4.719323	-2.032722	0.596579
H	-4.294983	-1.119216	-0.842087
H	-4.879582	-0.921096	2.725488
H	-2.959772	1.054863	-0.546236
H	-4.704384	1.137716	4.071662
H	-2.788716	3.114612	0.793052
H	-3.657848	3.164031	3.112667

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	1.441167
O1	C10	1.328025
O2	C10	1.212369
O3	C17	1.352548
O3	C18	1.359281
C4	C6	1.518679
C4	C5	1.503892
C4	C7	1.508675
C4	C8	1.510295
C5	C9	1.477062
C5	H26	1.083965
C5	C6	1.512338
C6	H27	1.085156
C6	C10	1.476621
C7	H29	1.089010
C7	H28	1.091826
C7	H30	1.091553
C8	H32	1.092086
C8	H31	1.091812
C8	H33	1.088271
C9	H34	1.086425
C9	C11	1.337034
C11	C13	1.498770
C11	C12	1.499485
C12	H35	1.089815
C12	H37	1.093009
C12	H36	1.093268
C13	H39	1.092583
C13	H38	1.088361
C13	H40	1.093598
C14	H42	1.088331
C14	H41	1.089797
C14	C15	1.485607
C15	C16	1.433239
C15	C17	1.352781
C16	H43	1.078898
C16	C18	1.352236
C17	H44	1.078719
C18	C19	1.484595
C19	H45	1.092436
C19	H46	1.090876
C19	C20	1.510955
C20	C21	1.390187
C20	C22	1.393012
C21	C23	1.390150
C21	H47	1.083536
C22	H48	1.084273
C22	C24	1.386739
C23	C25	1.387369
C23	H49	1.082404
C24	C25	1.389966
C24	H50	1.082555
C25	H51	1.082233

Solvation input


CPCM Dielectric	-0.03261128Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73952793	Eh
Nuclear Repulsion	2154.75934088	Eh
Electronic Energy	-3234.49886882	Eh
One Electron Energy	-5748.72912178	Eh
Two Electron Energy	2514.23025296	Eh
Potential Energy	-2154.59716268	Eh
Kinetic Energy	1074.85763475	Eh
Virial Ratio	2.00454190
Dispersion correction	-0.025628622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.84766	-15.36042	-0.51276
y	20.71528	-19.92065	0.79463
z	-11.80723	10.27541	-1.53181
μ [Debye]			4.57581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73952793	Eh
Final Single Point Energy	-1079.76515655
CPCM Dielectric	-0.03261128	Eh
Nuclear Repulsion	2154.75934088	Eh
Dispersion correction	-0.025628622	Eh

Report data

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