Resmethrin_RS_CONF33_water

Title:	Resmethrin_RS_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444881
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_RS_CONF33_water
O	2.420101	2.162672	-0.174466
O	1.589759	0.809711	1.396082
O	-1.648064	1.739971	-1.341496
C	3.773091	-1.233772	0.631985
C	2.889134	-1.284324	-0.569513
C	3.380561	0.068874	-0.023870
C	3.264875	-1.641463	1.994144
C	5.219930	-1.620642	0.424127
C	1.461690	-1.677437	-0.508925
C	2.381049	1.011021	0.503174
C	0.596018	-1.521717	-1.515764
C	-0.812580	-2.018993	-1.416093
C	0.958316	-0.874756	-2.818300
C	1.411048	3.140212	0.118122
C	0.045801	2.655647	-0.234875
C	-1.084741	2.558034	0.635774
C	-0.359398	2.149170	-1.422338
C	-2.083969	1.994207	-0.080950
C	-3.450679	1.545946	0.283906
C	-3.518438	0.054783	0.528969
C	-2.749443	-0.526660	1.535890
C	-4.344523	-0.760135	-0.236269
C	-2.814044	-1.889974	1.778618
C	-4.407719	-2.129019	0.000854
C	-3.645115	-2.697360	1.010323
H	3.387989	-1.543211	-1.498730
H	4.146577	0.539147	-0.629696
H	3.783042	-1.087056	2.778249
H	2.198717	-1.499659	2.140100
H	3.477501	-2.700691	2.150206
H	5.859859	-1.154008	1.175473
H	5.341754	-2.701984	0.509411
H	5.586614	-1.321263	-0.558436
H	1.111720	-2.164462	0.395726
H	-1.047341	-2.694088	-2.243389
H	-1.524399	-1.192269	-1.482683
H	-0.994982	-2.551436	-0.483507
H	1.840582	-0.239795	-2.749380
H	0.133910	-0.264793	-3.191705
H	1.151905	-1.631284	-3.584460
H	1.698830	4.005939	-0.476506
H	1.453140	3.432528	1.168703
H	-1.134404	2.858889	1.670603
H	0.132421	2.018964	-2.373379
H	-4.165997	1.825996	-0.492658
H	-3.744709	2.080704	1.189253
H	-2.094467	0.093075	2.137572
H	-4.946365	-0.322772	-1.023978
H	-2.212303	-2.324870	2.566367
H	-5.057523	-2.749199	-0.603156
H	-3.694918	-3.762003	1.198315

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	1.435054
O1	C10	1.336795
O2	C10	1.209938
O3	C17	1.354489
O3	C18	1.357802
C4	C6	1.510335
C4	C8	1.512024
C4	C7	1.509958
C4	C5	1.492492
C5	H26	1.085966
C5	C9	1.481825
C5	C6	1.539601
C6	H27	1.083957
C6	C10	1.471204
C7	H30	1.091572
C7	H29	1.085405
C7	H28	1.091185
C8	H32	1.091520
C8	H33	1.090649
C8	H31	1.091685
C9	H34	1.085387
C9	C11	1.336922
C11	C13	1.498806
C11	C12	1.497119
C12	H35	1.093291
C12	H37	1.089258
C12	H36	1.092974
C13	H39	1.091390
C13	H38	1.089183
C13	H40	1.093989
C14	H42	1.091302
C14	H41	1.088983
C14	C15	1.491077
C15	C17	1.353061
C15	C16	1.430274
C16	H43	1.078819
C16	C18	1.352794
C17	H44	1.078572
C18	C19	1.483898
C19	H46	1.091821
C19	C20	1.512684
C19	H45	1.092318
C20	C21	1.394030
C20	C22	1.389999
C21	C23	1.386259
C21	H47	1.084014
C22	H48	1.083506
C22	C24	1.390706
C23	H49	1.082486
C23	C25	1.390262
C24	C25	1.386941
C24	H50	1.082449
C25	H51	1.082260

Solvation input


CPCM Dielectric	-0.03276991Eh
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	-1079.73528147	Eh
Nuclear Repulsion	2260.68304449	Eh
Electronic Energy	-3340.41832596	Eh
One Electron Energy	-5961.99628033	Eh
Two Electron Energy	2621.57795437	Eh
Potential Energy	-2154.59873016	Eh
Kinetic Energy	1074.86344869	Eh
Virial Ratio	2.00453251
Dispersion correction	-0.029399064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.92803	-9.51272	0.41531
y	-14.32321	14.56210	0.23889
z	-2.40062	1.64012	-0.76050
μ [Debye]			2.28466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73528147	Eh
Final Single Point Energy	-1079.76468053
CPCM Dielectric	-0.03276991	Eh
Nuclear Repulsion	2260.68304449	Eh
Dispersion correction	-0.029399064	Eh

Report data

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