Resmethrin_RR_CONF20_water

Title:	Resmethrin_RR_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409205
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_CONF20_water
O	1.886565	-2.193650	-0.860551
O	2.163752	-1.683055	1.300168
O	-2.417166	-2.117550	-0.874565
C	4.016787	0.618381	0.214713
C	2.631851	1.120508	0.417538
C	2.856155	-0.145486	-0.399772
C	4.902493	1.325344	-0.783213
C	4.780364	0.045346	1.382497
C	2.077310	2.323962	-0.251179
C	2.299199	-1.399274	0.129306
C	0.835580	2.370776	-0.742150
C	0.285402	3.599989	-1.394236
C	-0.083143	1.181250	-0.688969
C	1.023420	-3.300240	-0.534655
C	-0.373103	-2.816249	-0.360932
C	-0.998561	-2.288631	0.816998
C	-1.286806	-2.681514	-1.350967
C	-2.234426	-1.877038	0.449840
C	-3.332243	-1.191017	1.181716
C	-3.403975	0.278536	0.836707
C	-3.980991	0.703350	-0.358139
C	-2.855562	1.230413	1.691151
C	-4.000916	2.050067	-0.693857
C	-2.876554	2.578850	1.359538
C	-3.446961	2.992691	0.163343
H	2.224078	0.917619	1.405976
H	2.756466	-0.034339	-1.473221
H	5.407038	2.171579	-0.312890
H	4.345373	1.704016	-1.640176
H	5.672903	0.650560	-1.160242
H	4.136892	-0.369652	2.154352
H	5.383374	0.828405	1.845755
H	5.463143	-0.740094	1.052783
H	2.712908	3.202546	-0.317399
H	-0.042358	3.386635	-2.414900
H	-0.596893	3.960591	-0.858741
H	1.014518	4.409110	-1.433000
H	-1.118252	1.471590	-0.868705
H	0.179284	0.445728	-1.454816
H	-0.041808	0.669231	0.272995
H	1.386454	-3.832366	0.343734
H	1.097217	-3.969420	-1.389324
H	-0.578368	-2.223038	1.807662
H	-1.274193	-2.942841	-2.398006
H	-3.147784	-1.311946	2.249416
H	-4.287773	-1.676002	0.965368
H	-4.423475	-0.021299	-1.031242
H	-2.404092	0.912805	2.623652
H	-4.452321	2.364434	-1.626173
H	-2.445454	3.305845	2.035753
H	-3.463829	4.042762	-0.098290

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	1.334585
O1	C14	1.440753
O2	C10	1.212351
O3	C17	1.350084
O3	C18	1.358414
C4	C5	1.487050
C4	C7	1.510009
C4	C8	1.508356
C4	C6	1.519260
C5	C9	1.484251
C5	H26	1.088326
C5	C6	1.523499
C6	C10	1.470411
C6	H27	1.083782
C7	H29	1.090028
C7	H30	1.091337
C7	H28	1.091734
C8	H31	1.087216
C8	H33	1.091703
C8	H32	1.091517
C9	H34	1.086407
C9	C11	1.336090
C11	C12	1.496288
C11	C13	1.503946
C12	H37	1.089858
C12	H36	1.093267
C12	H35	1.093024
C13	H40	1.090526
C13	H38	1.089978
C13	H39	1.093793
C14	H42	1.087983
C14	H41	1.089275
C14	C15	1.488188
C15	C16	1.434259
C15	C17	1.353948
C16	H43	1.078091
C16	C18	1.353357
C17	H44	1.079232
C18	C19	1.487101
C19	H45	1.090244
C19	C20	1.511212
C19	H46	1.093185
C20	C21	1.393223
C20	C22	1.391726
C21	C23	1.388074
C21	H47	1.083502
C22	H48	1.083632
C22	C24	1.388773
C23	H49	1.082500
C23	C25	1.389316
C24	C25	1.388348
C24	H50	1.082421
C25	H51	1.082306

Solvation input


CPCM Dielectric	-0.02729236Eh
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	-1079.73771880	Eh
Nuclear Repulsion	2234.58409156	Eh
Electronic Energy	-3314.32181036	Eh
One Electron Energy	-5908.84137374	Eh
Two Electron Energy	2594.51956338	Eh
Potential Energy	-2154.59665184	Eh
Kinetic Energy	1074.85893303	Eh
Virial Ratio	2.00453900
Dispersion correction	-0.029318207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.56756	-12.81828	-0.25072
y	15.99875	-15.67916	0.31959
z	-1.93338	1.11715	-0.81623
μ [Debye]			2.31740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7377188	Eh
Final Single Point Energy	-1079.76703701
CPCM Dielectric	-0.02729236	Eh
Nuclear Repulsion	2234.58409156	Eh
Dispersion correction	-0.029318207	Eh

Report data

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