Resmethrin_RR_CONF29_water

Title:	Resmethrin_RR_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445157
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_CONF29_water
O	1.843224	-2.177991	-0.884972
O	2.260125	-1.700133	1.261909
O	-2.525838	-2.409388	-0.764266
C	4.117174	0.551598	0.059282
C	2.775428	1.107544	0.378707
C	2.878456	-0.157024	-0.463308
C	4.949263	1.225436	-1.005117
C	4.945121	-0.051065	1.166513
C	2.237630	2.352870	-0.226736
C	2.326335	-1.403276	0.088415
C	0.955757	2.534489	-0.556195
C	0.469226	3.824738	-1.140536
C	-0.096128	1.481753	-0.382646
C	1.011229	-3.296330	-0.527157
C	-0.393179	-2.847426	-0.327577
C	-0.968229	-2.154587	0.789703
C	-1.390271	-2.967949	-1.234712
C	-2.260787	-1.909216	0.470971
C	-3.358177	-1.196287	1.177924
C	-3.468860	0.259184	0.781590
C	-3.792805	0.626692	-0.523682
C	-3.240023	1.262099	1.718681
C	-3.874780	1.964263	-0.882659
C	-3.326883	2.602621	1.363267
C	-3.639562	2.958412	0.059294
H	2.446598	0.913119	1.397240
H	2.697752	-0.026570	-1.523834
H	5.521182	2.052027	-0.578797
H	4.342650	1.624290	-1.818389
H	5.660925	0.520434	-1.438074
H	5.592536	-0.843123	0.785899
H	4.345771	-0.463759	1.974555
H	5.588408	0.717926	1.598698
H	2.938037	3.169000	-0.381858
H	-0.298901	4.274166	-0.505527
H	1.272613	4.550123	-1.266971
H	0.003073	3.660257	-2.115363
H	0.244917	0.617477	0.183293
H	-0.963774	1.895014	0.135067
H	-0.453545	1.127589	-1.353385
H	1.408631	-3.811776	0.347010
H	1.073785	-3.976653	-1.374852
H	-0.483952	-1.875058	1.711368
H	-1.434866	-3.419382	-2.213782
H	-3.171913	-1.265813	2.250082
H	-4.306770	-1.707235	0.992045
H	-3.988115	-0.134571	-1.269148
H	-2.989710	0.993045	2.738026
H	-4.124988	2.231248	-1.901387
H	-3.144259	3.368046	2.106526
H	-3.702410	4.001553	-0.222055

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	1.334564
O1	C14	1.439072
O2	C10	1.212269
O3	C18	1.358762
O3	C17	1.350119
C4	C5	1.487075
C4	C7	1.509760
C4	C6	1.519759
C4	C8	1.508197
C5	H26	1.087814
C5	C9	1.485471
C5	C6	1.522740
C6	C10	1.470503
C6	H27	1.083692
C7	H29	1.090172
C7	H28	1.091830
C7	H30	1.091303
C8	H32	1.087414
C8	H31	1.091499
C8	H33	1.091764
C9	H34	1.086601
C9	C11	1.335937
C11	C12	1.497635
C11	C13	1.498277
C12	H37	1.092996
C12	H36	1.089771
C12	H35	1.093271
C13	H40	1.093395
C13	H39	1.091614
C13	H38	1.087921
C14	H42	1.088733
C14	H41	1.089854
C14	C15	1.487854
C15	C17	1.353371
C15	C16	1.434930
C16	H43	1.078020
C16	C18	1.353700
C17	H44	1.079054
C18	C19	1.487385
C19	C20	1.512523
C19	H45	1.090436
C19	H46	1.093365
C20	C21	1.394180
C20	C22	1.391526
C21	C23	1.387329
C21	H47	1.083230
C22	C24	1.389555
C22	H48	1.083564
C23	C25	1.389581
C23	H49	1.082447
C24	C25	1.387336
C24	H50	1.082433
C25	H51	1.082243

Solvation input


CPCM Dielectric	-0.02733707Eh
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	-1079.73849581	Eh
Nuclear Repulsion	2209.00077444	Eh
Electronic Energy	-3288.73927025	Eh
One Electron Energy	-5857.55624195	Eh
Two Electron Energy	2568.81697170	Eh
Potential Energy	-2154.59502134	Eh
Kinetic Energy	1074.85652553	Eh
Virial Ratio	2.00454197
Dispersion correction	-0.027981674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.10696	-13.41776	-0.31080
y	17.04305	-16.65850	0.38455
z	-1.74714	0.96843	-0.77870
μ [Debye]			2.34460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73849581	Eh
Final Single Point Energy	-1079.76647748
CPCM Dielectric	-0.02733707	Eh
Nuclear Repulsion	2209.00077444	Eh
Dispersion correction	-0.027981674	Eh

Report data

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