Resmethrin_RR_CONF73_water

Title:	Resmethrin_RR_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409105
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_CONF73_water
O	1.746800	-2.087867	0.171912
O	1.266841	-1.327624	-1.877564
O	-2.563841	-2.514888	-0.411297
C	1.104016	1.322194	-0.134999
C	2.229126	1.376316	-1.117059
C	2.101198	0.170624	-0.210386
C	1.160397	2.145894	1.128236
C	-0.302938	1.147573	-0.654605
C	3.380974	2.298775	-0.978841
C	1.674535	-1.128659	-0.754902
C	4.450978	2.310946	-1.779158
C	5.550658	3.310653	-1.590736
C	4.653471	1.352470	-2.912432
C	0.998262	-3.294280	-0.068049
C	-0.450582	-2.993182	0.071043
C	-1.106900	-2.529537	1.257187
C	-1.385420	-2.960173	-0.905635
C	-2.383811	-2.250223	0.909468
C	-3.513827	-1.630512	1.651771
C	-3.446825	-0.123853	1.557888
C	-2.741466	0.604118	2.512320
C	-4.027300	0.553850	0.489512
C	-2.620046	1.982868	2.405447
C	-3.907063	1.933349	0.379864
C	-3.202914	2.651895	1.336846
H	1.926324	1.177041	-2.140775
H	2.780913	0.110270	0.632465
H	0.813100	3.164082	0.940778
H	2.162532	2.205454	1.551660
H	0.509226	1.712250	1.889872
H	-0.918500	0.598585	0.061426
H	-0.348199	0.626116	-1.608049
H	-0.762140	2.126773	-0.800339
H	3.339257	3.026030	-0.173521
H	5.690404	3.913100	-2.492140
H	5.353238	3.987969	-0.760190
H	6.505297	2.812513	-1.403188
H	3.890707	0.577571	-2.966212
H	4.667454	1.878749	-3.870433
H	5.622837	0.856389	-2.821793
H	1.341753	-3.986790	0.698175
H	1.235282	-3.722354	-1.042451
H	-0.674378	-2.405752	2.238014
H	-1.362679	-3.214815	-1.953597
H	-3.453433	-1.939191	2.696096
H	-4.465829	-1.996528	1.262167
H	-2.283049	0.086611	3.347116
H	-4.578872	0.001044	-0.261789
H	-2.072389	2.534597	3.158736
H	-4.365109	2.447768	-0.455171
H	-3.110861	3.726866	1.252026

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	1.439904
O1	C10	1.335772
O2	C10	1.210856
O3	C17	1.353265
O3	C18	1.358999
C4	C6	1.525178
C4	C7	1.509113
C4	C5	1.494404
C4	C8	1.509968
C5	C9	1.482157
C5	C6	1.513973
C5	H26	1.085999
C6	H27	1.084460
C6	C10	1.471963
C7	H30	1.091861
C7	H29	1.089546
C7	H28	1.091999
C8	H33	1.091301
C8	H32	1.087668
C8	H31	1.092248
C9	H34	1.085901
C9	C11	1.336250
C11	C13	1.497995
C11	C12	1.498070
C12	H35	1.093161
C12	H37	1.093002
C12	H36	1.089742
C13	H39	1.093129
C13	H40	1.092695
C13	H38	1.088655
C14	H41	1.088419
C14	H42	1.090360
C14	C15	1.486323
C15	C16	1.432710
C15	C17	1.352373
C16	H43	1.079083
C16	C18	1.352563
C17	H44	1.078696
C18	C19	1.487277
C19	H45	1.090663
C19	H46	1.091818
C19	C20	1.511067
C20	C22	1.391999
C20	C21	1.392269
C21	H47	1.083902
C21	C23	1.388206
C22	C24	1.389063
C22	H48	1.083642
C23	H49	1.082487
C23	C25	1.388971
C24	H50	1.082459
C24	C25	1.388506
C25	H51	1.082234

Solvation input


CPCM Dielectric	-0.02980484Eh
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	-1079.73842633	Eh
Nuclear Repulsion	2202.78317617	Eh
Electronic Energy	-3282.52160249	Eh
One Electron Energy	-5845.32552015	Eh
Two Electron Energy	2562.80391765	Eh
Potential Energy	-2154.59638495	Eh
Kinetic Energy	1074.85795862	Eh
Virial Ratio	2.00454057
Dispersion correction	-0.027849275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.13047	-15.96703	0.16344
y	18.91307	-18.67541	0.23766
z	-2.44886	3.68472	1.23586
μ [Debye]			3.22574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73842633	Eh
Final Single Point Energy	-1079.7662756
CPCM Dielectric	-0.02980484	Eh
Nuclear Repulsion	2202.78317617	Eh
Dispersion correction	-0.027849275	Eh

Report data

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