Resmethrin_RR_CONF826_water

Title:	Resmethrin_RR_CONF826_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409078
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_CONF826_water
O	1.365772	-1.355796	0.916042
O	1.748009	-1.609538	-1.272594
O	-2.533268	-2.356297	-1.054418
C	2.088401	1.551402	-0.818815
C	3.350044	0.887786	-1.294725
C	2.603209	0.306486	-0.116941
C	2.161343	2.836521	-0.030817
C	0.862020	1.467929	-1.694250
C	4.688093	1.475189	-1.085335
C	1.882805	-0.974239	-0.251367
C	5.688179	1.515486	-1.972785
C	7.007336	2.130999	-1.612269
C	5.622799	0.967438	-3.365738
C	0.536882	-2.529679	0.931161
C	-0.789616	-2.266795	0.315183
C	-1.790194	-1.346828	0.773259
C	-1.295655	-2.840471	-0.798355
C	-2.824787	-1.439477	-0.094990
C	-4.141299	-0.753710	-0.201150
C	-4.449688	0.035528	1.040587
C	-5.042521	-0.585018	2.136886
C	-4.123123	1.384932	1.127927
C	-5.309765	0.129746	3.295566
C	-4.387050	2.103318	2.287207
C	-4.982323	1.477541	3.373695
H	3.225473	0.327748	-2.215007
H	3.021704	0.485911	0.867840
H	1.245102	2.979965	0.544784
H	2.265395	3.691313	-0.702071
H	2.994699	2.858911	0.670021
H	-0.048019	1.442627	-1.090837
H	0.857383	0.596792	-2.346709
H	0.807163	2.350451	-2.334054
H	4.871985	1.903148	-0.104034
H	7.244804	2.966765	-2.275388
H	7.025015	2.498501	-0.586424
H	7.819997	1.408585	-1.725768
H	5.924041	1.728740	-4.089478
H	6.325037	0.137904	-3.484727
H	4.636491	0.610345	-3.654628
H	0.435358	-2.771314	1.988087
H	1.040345	-3.366091	0.444031
H	-1.734677	-0.708983	1.641313
H	-0.911409	-3.584374	-1.478822
H	-4.924110	-1.497001	-0.375168
H	-4.142539	-0.093790	-1.073928
H	-5.300556	-1.636057	2.080457
H	-3.661157	1.879310	0.281449
H	-5.776225	-0.365245	4.137514
H	-4.129508	3.153246	2.339757
H	-5.192302	2.036690	4.276190

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	1.332574
O1	C14	1.437111
O2	C10	1.210239
O3	C17	1.353395
O3	C18	1.358692
C4	C8	1.509094
C4	C7	1.509236
C4	C6	1.519036
C4	C5	1.502870
C5	H26	1.084472
C5	C6	1.510909
C5	C9	1.476232
C6	C10	1.475571
C6	H27	1.084954
C7	H29	1.091823
C7	H30	1.089109
C7	H28	1.091508
C8	H32	1.088395
C8	H33	1.091423
C8	H31	1.092208
C9	C11	1.337671
C9	H34	1.086240
C11	C12	1.499668
C11	C13	1.498315
C12	H35	1.092988
C12	H36	1.089829
C12	H37	1.093244
C13	H39	1.093354
C13	H40	1.088015
C13	H38	1.092761
C14	C15	1.485979
C14	H41	1.088939
C14	H42	1.091034
C15	C16	1.434339
C15	C17	1.350980
C16	H43	1.078632
C16	C18	1.353818
C17	H44	1.078922
C18	C19	1.488204
C19	H45	1.093415
C19	C20	1.503300
C19	H46	1.094183
C20	C21	1.392264
C20	C22	1.391102
C21	C23	1.387388
C21	H47	1.083720
C22	C24	1.389124
C22	H48	1.083673
C23	H49	1.082348
C23	C25	1.389199
C24	H50	1.082330
C24	C25	1.387949
C25	H51	1.082237

Solvation input


CPCM Dielectric	-0.03044783Eh
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	-1079.74131355	Eh
Nuclear Repulsion	2084.67481729	Eh
Electronic Energy	-3164.41613085	Eh
One Electron Energy	-5608.73186546	Eh
Two Electron Energy	2444.31573462	Eh
Potential Energy	-2154.59347949	Eh
Kinetic Energy	1074.85216594	Eh
Virial Ratio	2.00454867
Dispersion correction	-0.022836956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.33156	-22.41525	-0.08369
y	17.74142	-16.98799	0.75343
z	-7.22980	8.06030	0.83050
μ [Debye]			2.85812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74131355	Eh
Final Single Point Energy	-1079.76415051
CPCM Dielectric	-0.03044783	Eh
Nuclear Repulsion	2084.67481729	Eh
Dispersion correction	-0.022836956	Eh

Report data

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