Resmethrin_RR_CONF500_water

Title:	Resmethrin_RR_CONF500_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415964
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_CONF500_water
O	1.476185	-1.550047	0.192331
O	1.362543	-0.951273	-1.960480
O	-2.833774	-1.771744	-0.623656
C	2.141142	1.852869	-0.757582
C	3.320670	1.225832	-1.413401
C	2.532083	0.425964	-0.391610
C	2.364736	2.872069	0.333406
C	0.902108	2.126646	-1.573789
C	4.714134	1.648303	-1.119154
C	1.738275	-0.733367	-0.828624
C	5.790041	0.866016	-1.237384
C	7.167332	1.385223	-0.960448
C	5.721489	-0.571131	-1.650840
C	0.667510	-2.712151	-0.065487
C	-0.782669	-2.381225	-0.027309
C	-1.624152	-2.365190	1.132414
C	-1.575845	-2.009565	-1.060003
C	-2.855949	-1.992363	0.717183
C	-4.134587	-1.760190	1.433915
C	-4.449334	-0.290759	1.587730
C	-5.515857	0.289739	0.911191
C	-3.662265	0.508381	2.414614
C	-5.797608	1.642762	1.061172
C	-3.940398	1.858068	2.566252
C	-5.011410	2.430344	1.889277
H	3.145073	0.903182	-2.436638
H	2.983641	0.319100	0.587996
H	1.488030	2.934569	0.980228
H	2.530074	3.862655	-0.094824
H	3.221850	2.633359	0.962506
H	0.001639	2.039019	-0.962915
H	0.795537	1.465646	-2.430630
H	0.939639	3.148367	-1.956371
H	4.859356	2.680741	-0.813622
H	7.651500	0.807459	-0.169022
H	7.805125	1.292461	-1.843145
H	7.159040	2.432309	-0.658496
H	4.705543	-0.922557	-1.824176
H	6.293729	-0.735131	-2.567597
H	6.173501	-1.212421	-0.889925
H	0.918785	-3.405467	0.735027
H	0.952690	-3.174648	-1.010241
H	-1.340764	-2.609800	2.144289
H	-1.400530	-1.890149	-2.117395
H	-4.050419	-2.225856	2.417284
H	-4.954662	-2.262722	0.915905
H	-6.136722	-0.320806	0.266317
H	-2.826741	0.068361	2.947242
H	-6.632900	2.079677	0.529254
H	-3.323716	2.464473	3.217100
H	-5.229796	3.483612	2.007946

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	1.333419
O1	C14	1.439066
O2	C10	1.212335
O3	C18	1.359049
O3	C17	1.352532
C4	C7	1.509642
C4	C5	1.488140
C4	C6	1.524083
C4	C8	1.508759
C5	H26	1.087176
C5	C9	1.485532
C5	C6	1.518458
C6	H27	1.083952
C6	C10	1.471449
C7	H29	1.091778
C7	H28	1.091283
C7	H30	1.089676
C8	H31	1.091646
C8	H32	1.087407
C8	H33	1.091646
C9	H34	1.086447
C9	C11	1.335488
C11	C13	1.497009
C11	C12	1.497732
C12	H36	1.092950
C12	H37	1.089786
C12	H35	1.092971
C13	H40	1.092959
C13	H39	1.093068
C13	H38	1.088895
C14	H41	1.088416
C14	C15	1.487948
C14	H42	1.089858
C15	C17	1.354148
C15	C16	1.432937
C16	C18	1.352309
C16	H43	1.078904
C17	H44	1.078459
C18	C19	1.484090
C19	C20	1.510613
C19	H45	1.091304
C19	H46	1.092427
C20	C21	1.390020
C20	C22	1.393499
C21	C23	1.390162
C21	H47	1.083559
C22	H48	1.084164
C22	C24	1.386365
C23	C25	1.387138
C23	H49	1.082379
C24	C25	1.390274
C24	H50	1.082417
C25	H51	1.082196

Solvation input


CPCM Dielectric	-0.02902495Eh
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	-1079.73989444	Eh
Nuclear Repulsion	2086.17649676	Eh
Electronic Energy	-3165.91639120	Eh
One Electron Energy	-5611.92847878	Eh
Two Electron Energy	2446.01208758	Eh
Potential Energy	-2154.59651165	Eh
Kinetic Energy	1074.85661721	Eh
Virial Ratio	2.00454319
Dispersion correction	-0.022722971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.24613	-23.82682	0.41930
y	13.12017	-13.18383	-0.06366
z	-1.62683	2.87793	1.25110
μ [Debye]			3.35779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73989444	Eh
Final Single Point Energy	-1079.76261742
CPCM Dielectric	-0.02902495	Eh
Nuclear Repulsion	2086.17649676	Eh
Dispersion correction	-0.022722971	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License