Resmethrin_RR_CONF16_water

Title:	Resmethrin_RR_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416034
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_CONF16_water
O	1.911500	-2.215026	-0.853826
O	2.117888	-1.702558	1.314097
O	-2.367650	-2.014249	-0.912061
C	3.939237	0.652507	0.302599
C	2.529792	1.116604	0.407872
C	2.842495	-0.157588	-0.366321
C	4.866044	1.362672	-0.654994
C	4.645325	0.134857	1.531300
C	1.990560	2.295498	-0.315486
C	2.286535	-1.417350	0.147886
C	0.795568	2.310422	-0.913192
C	0.280893	3.527581	-1.615869
C	-0.102088	1.105130	-0.948654
C	1.028308	-3.314428	-0.559374
C	-0.361898	-2.810857	-0.389548
C	-1.009719	-2.351443	0.804897
C	-1.238807	-2.577625	-1.394047
C	-2.221297	-1.878197	0.431499
C	-3.322726	-1.209213	1.172161
C	-3.362546	0.271939	0.877236
C	-4.042421	0.758287	-0.236218
C	-2.674586	1.169936	1.688338
C	-4.033887	2.114821	-0.533244
C	-2.667148	2.527118	1.396332
C	-3.345027	3.003690	0.281822
H	2.069264	0.923129	1.374854
H	2.805548	-0.065272	-1.445490
H	5.308537	2.240061	-0.179263
H	4.356670	1.695687	-1.559358
H	5.682851	0.705142	-0.957729
H	5.368085	-0.639747	1.268579
H	3.967821	-0.274073	2.276943
H	5.197346	0.949556	2.003727
H	2.602342	3.193351	-0.332145
H	0.998264	4.347905	-1.602156
H	0.039028	3.303924	-2.658119
H	-0.646510	3.877543	-1.154359
H	0.169079	0.441745	-1.774836
H	-0.052572	0.517397	-0.032322
H	-1.142129	1.393902	-1.105336
H	1.373581	-3.872549	0.310407
H	1.101867	-3.965397	-1.428280
H	-0.620697	-2.371470	1.810181
H	-1.199126	-2.759760	-2.457004
H	-3.159594	-1.374569	2.237471
H	-4.281225	-1.669249	0.918508
H	-4.588381	0.073660	-0.874576
H	-2.139595	0.803556	2.556737
H	-4.567979	2.477821	-1.401993
H	-2.131567	3.212954	2.040037
H	-3.340984	4.061501	0.052961

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	1.334303
O1	C14	1.440630
O2	C10	1.212367
O3	C17	1.350552
O3	C18	1.358338
C4	C5	1.487617
C4	C7	1.510063
C4	C8	1.508717
C4	C6	1.518733
C5	C9	1.484523
C5	H26	1.088381
C5	C6	1.523392
C6	C10	1.469864
C6	H27	1.083740
C7	H29	1.090062
C7	H30	1.091406
C7	H28	1.091756
C8	H32	1.087299
C8	H31	1.091520
C8	H33	1.091627
C9	H34	1.086598
C9	C11	1.336219
C11	C12	1.496703
C11	C13	1.503254
C12	H36	1.093072
C12	H35	1.089835
C12	H37	1.093408
C13	H39	1.089746
C13	H40	1.090699
C13	H38	1.093704
C14	H42	1.088195
C14	H41	1.089602
C14	C15	1.488320
C15	C16	1.434375
C15	C17	1.353656
C16	H43	1.078116
C16	C18	1.353259
C17	H44	1.079178
C18	C19	1.486360
C19	H45	1.090339
C19	C20	1.510754
C19	H46	1.093020
C20	C22	1.391968
C20	C21	1.392316
C21	C23	1.388698
C21	H47	1.083645
C22	C24	1.388260
C22	H48	1.083774
C23	H49	1.082473
C23	C25	1.388866
C24	H50	1.082393
C24	C25	1.388803
C25	H51	1.082293

Solvation input


CPCM Dielectric	-0.02770523Eh
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	-1079.73809389	Eh
Nuclear Repulsion	2241.73547575	Eh
Electronic Energy	-3321.47356964	Eh
One Electron Energy	-5923.19076545	Eh
Two Electron Energy	2601.71719581	Eh
Potential Energy	-2154.59542836	Eh
Kinetic Energy	1074.85733446	Eh
Virial Ratio	2.00454084
Dispersion correction	-0.029537499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.25770	-12.48793	-0.23023
y	15.91902	-15.60859	0.31043
z	-2.27994	1.42972	-0.85023
μ [Debye]			2.37390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73809389	Eh
Final Single Point Energy	-1079.76763139
CPCM Dielectric	-0.02770523	Eh
Nuclear Repulsion	2241.73547575	Eh
Dispersion correction	-0.029537499	Eh

Report data

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