Resmethrin_RR_CONF724_water

Title:	Resmethrin_RR_CONF724_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415925
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_CONF724_water
O	1.902742	-2.067024	-0.201606
O	1.920048	-0.449128	1.345030
O	-2.099782	-0.924027	-0.772010
C	4.632771	0.320794	-0.101824
C	3.532367	1.214469	-0.554251
C	3.329022	-0.293879	-0.588768
C	5.818026	0.082571	-1.006007
C	4.993305	0.299844	1.362914
C	3.564063	1.981144	-1.822984
C	2.333713	-0.905094	0.302812
C	2.488961	2.524660	-2.400543
C	2.599822	3.320343	-3.664276
C	1.102005	2.392641	-1.849711
C	0.842584	-2.743624	0.467612
C	-0.481781	-2.148570	0.134462
C	-1.741282	-2.557319	0.679083
C	-0.761234	-1.157760	-0.742701
C	-2.686024	-1.783836	0.095052
C	-4.156714	-1.686518	0.271411
C	-4.556620	-0.406627	0.967059
C	-5.228650	0.601445	0.285393
C	-4.235445	-0.212156	2.308963
C	-5.577469	1.782164	0.931179
C	-4.581711	0.964110	2.956016
C	-5.254911	1.966937	2.267700
H	2.993534	1.694916	0.257895
H	3.390248	-0.756839	-1.566634
H	5.539441	0.024458	-2.057955
H	6.310415	-0.855845	-0.745346
H	6.553112	0.882452	-0.897990
H	5.359532	-0.683389	1.663981
H	4.162524	0.566092	2.012804
H	5.793800	1.018630	1.548516
H	4.531288	2.118819	-2.297303
H	2.237093	4.341026	-3.517584
H	3.626181	3.376332	-4.026283
H	1.983605	2.885994	-4.455478
H	0.703016	3.371076	-1.569286
H	0.425244	1.993718	-2.609489
H	1.040720	1.745265	-0.976090
H	1.003365	-2.762359	1.547827
H	0.895777	-3.774964	0.117201
H	-1.913869	-3.326365	1.415695
H	-0.155001	-0.551249	-1.397918
H	-4.478707	-2.548891	0.857544
H	-4.659472	-1.755251	-0.696437
H	-5.485594	0.462621	-0.758071
H	-3.709006	-0.989592	2.850880
H	-6.102012	2.557255	0.387447
H	-4.327393	1.098924	3.999470
H	-5.526492	2.885073	2.772173

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	1.338004
O1	C14	1.424632
O2	C10	1.210472
O3	C17	1.359118
O3	C18	1.354529
C4	C8	1.508602
C4	C6	1.521413
C4	C7	1.509678
C4	C5	1.488030
C5	C9	1.482727
C5	H26	1.086624
C5	C6	1.522384
C6	H27	1.083652
C6	C10	1.469401
C7	H30	1.091709
C7	H28	1.089762
C7	H29	1.091337
C8	H32	1.087861
C8	H31	1.091563
C8	H33	1.091739
C9	H34	1.086028
C9	C11	1.335975
C11	C13	1.498163
C11	C12	1.497472
C12	H36	1.089769
C12	H37	1.092878
C12	H35	1.093108
C13	H40	1.089066
C13	H38	1.093236
C13	H39	1.092890
C14	H41	1.092276
C14	C15	1.489638
C14	H42	1.090541
C15	C17	1.352484
C15	C16	1.431793
C16	H43	1.078803
C16	C18	1.353479
C17	H44	1.079205
C18	C19	1.484420
C19	H45	1.091292
C19	H46	1.092804
C19	C20	1.510620
C20	C22	1.393441
C20	C21	1.390145
C21	C23	1.390256
C21	H47	1.083563
C22	C24	1.386427
C22	H48	1.084075
C23	H49	1.082384
C23	C25	1.387254
C24	H50	1.082427
C24	C25	1.390194
C25	H51	1.082231

Solvation input


CPCM Dielectric	-0.03230678Eh
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	-1079.73940907	Eh
Nuclear Repulsion	2095.31246544	Eh
Electronic Energy	-3175.05187451	Eh
One Electron Energy	-5630.16558178	Eh
Two Electron Energy	2455.11370727	Eh
Potential Energy	-2154.59149365	Eh
Kinetic Energy	1074.85208458	Eh
Virial Ratio	2.00454697
Dispersion correction	-0.023182661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.99939	-18.82163	0.17776
y	12.10513	-12.73847	-0.63334
z	-7.72720	6.97190	-0.75530
μ [Debye]			2.54585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73940907	Eh
Final Single Point Energy	-1079.76259173
CPCM Dielectric	-0.03230678	Eh
Nuclear Repulsion	2095.31246544	Eh
Dispersion correction	-0.023182661	Eh

Report data

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