Resmethrin_RR_CONF115_water

Title:	Resmethrin_RR_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409233
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_CONF115_water
O	1.598644	-1.925863	-0.355791
O	0.832624	-0.665960	-2.037988
O	-2.330087	-2.556393	1.316963
C	1.774461	1.566214	0.022356
C	2.621253	1.545601	-1.205657
C	2.380024	0.252908	-0.462313
C	2.356584	2.111239	1.303041
C	0.290543	1.810579	-0.103787
C	3.981235	2.145493	-1.236601
C	1.529209	-0.793950	-1.054946
C	5.023349	1.643235	-1.903842
C	6.358307	2.322504	-1.897093
C	4.959469	0.376662	-2.700257
C	0.691698	-2.993938	-0.692455
C	-0.663624	-2.723506	-0.142186
C	-1.757137	-2.029323	-0.756798
C	-1.077632	-3.019111	1.111825
C	-2.739087	-1.952781	0.169795
C	-4.062228	-1.280115	0.187777
C	-4.014615	-0.024647	1.027268
C	-4.534192	-0.001563	2.316462
C	-3.398779	1.121383	0.529074
C	-4.445427	1.147508	3.093654
C	-3.309431	2.269714	1.301491
C	-3.833449	2.285623	2.588659
H	2.063026	1.625045	-2.135373
H	3.195468	-0.120130	0.146997
H	3.413511	1.872615	1.417744
H	1.829059	1.703093	2.166535
H	2.254528	3.197620	1.338938
H	-0.259255	1.283600	0.678128
H	-0.115146	1.505388	-1.066170
H	0.082459	2.876011	0.012127
H	4.116049	3.075764	-0.691621
H	7.130538	1.660349	-1.497521
H	6.670905	2.581940	-2.911594
H	6.354160	3.234803	-1.301174
H	5.296059	0.551744	-3.725044
H	5.632892	-0.376203	-2.282206
H	3.961287	-0.054691	-2.746958
H	1.128010	-3.877051	-0.229999
H	0.668989	-3.154068	-1.770282
H	-1.804330	-1.637627	-1.759529
H	-0.605803	-3.536253	1.932638
H	-4.833099	-1.956695	0.564309
H	-4.326745	-1.034506	-0.841623
H	-5.015164	-0.886185	2.716576
H	-2.983985	1.113296	-0.472488
H	-4.855089	1.151618	4.095413
H	-2.830154	3.152868	0.898592
H	-3.765095	3.180731	3.192925

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	1.332241
O1	C14	1.441068
O2	C10	1.211604
O3	C17	1.350864
O3	C18	1.359273
C4	C7	1.508666
C4	C6	1.525249
C4	C5	1.491810
C4	C8	1.509185
C5	C6	1.510565
C5	C9	1.486734
C5	H26	1.087336
C6	C10	1.473435
C6	H27	1.084142
C7	H28	1.089584
C7	H30	1.091754
C7	H29	1.091095
C8	H32	1.088075
C8	H33	1.091733
C8	H31	1.091502
C9	H34	1.086546
C9	C11	1.335468
C11	C12	1.497853
C11	C13	1.497520
C12	H36	1.092811
C12	H35	1.092908
C12	H37	1.089691
C13	H38	1.092765
C13	H39	1.093193
C13	H40	1.088400
C14	H42	1.089894
C14	H41	1.088174
C14	C15	1.487557
C15	C16	1.433670
C15	C17	1.353266
C16	H43	1.077554
C16	C18	1.352279
C17	H44	1.078792
C18	C19	1.484421
C19	H45	1.092602
C19	H46	1.090852
C19	C20	1.511030
C20	C21	1.390149
C20	C22	1.393139
C21	C23	1.390061
C21	H47	1.083504
C22	H48	1.084088
C22	C24	1.386822
C23	C25	1.387387
C23	H49	1.082294
C24	H50	1.082587
C24	C25	1.389838
C25	H51	1.082140

Solvation input


CPCM Dielectric	-0.02864854Eh
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	-1079.73906912	Eh
Nuclear Repulsion	2149.38018531	Eh
Electronic Energy	-3229.11925442	Eh
One Electron Energy	-5738.41513538	Eh
Two Electron Energy	2509.29588095	Eh
Potential Energy	-2154.60878254	Eh
Kinetic Energy	1074.86971342	Eh
Virial Ratio	2.00453018
Dispersion correction	-0.025399759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.89340	-20.37338	0.52003
y	15.68549	-15.79553	-0.11004
z	-3.76474	4.36469	0.59995
μ [Debye]			2.03737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73906912	Eh
Final Single Point Energy	-1079.76446887
CPCM Dielectric	-0.02864854	Eh
Nuclear Repulsion	2149.38018531	Eh
Dispersion correction	-0.025399759	Eh

Report data

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