Resmethrin_RR_CONF78_water

Title:	Resmethrin_RR_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415911
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_CONF78_water
O	1.702908	-2.124056	0.054821
O	1.187661	-1.162570	-1.900884
O	-2.391299	-2.784490	1.384390
C	1.705389	1.340275	-0.001603
C	2.714135	1.262256	-1.112678
C	2.450905	0.040655	-0.263573
C	2.042584	2.051702	1.285971
C	0.244919	1.456242	-0.367126
C	4.038892	1.908427	-1.039888
C	1.724258	-1.116731	-0.816071
C	4.671431	2.547698	-2.029590
C	6.040235	3.122485	-1.816760
C	4.126048	2.748686	-3.411098
C	0.856394	-3.256083	-0.224101
C	-0.549425	-2.953438	0.154420
C	-1.532059	-2.202929	-0.573249
C	-1.134347	-3.276903	1.331396
C	-2.625663	-2.126944	0.219170
C	-3.917376	-1.406103	0.083368
C	-3.888578	-0.108262	0.856400
C	-4.277353	-0.061309	2.191787
C	-3.413568	1.053412	0.253562
C	-4.191737	1.123965	2.910994
C	-3.329325	2.239741	0.968927
C	-3.717026	2.277758	2.302050
H	2.268299	1.217640	-2.100209
H	3.197032	-0.206988	0.483793
H	1.396916	1.698143	2.091888
H	1.880999	3.126340	1.183577
H	3.073127	1.896487	1.601839
H	-0.382387	0.965150	0.379539
H	0.008385	1.029467	-1.339739
H	-0.044488	2.508587	-0.395662
H	4.554467	1.826980	-0.087191
H	6.043019	4.202566	-1.984925
H	6.413802	2.936521	-0.810163
H	6.756256	2.699759	-2.526411
H	4.188291	3.799973	-3.696867
H	4.722090	2.199040	-4.142341
H	3.091145	2.439026	-3.530401
H	1.254241	-4.059068	0.393725
H	0.946819	-3.556974	-1.267605
H	-1.438010	-1.773461	-1.557130
H	-0.792503	-3.838086	2.187352
H	-4.742905	-2.034825	0.424898
H	-4.082559	-1.205800	-0.975801
H	-4.654304	-0.955592	2.673772
H	-3.102367	1.027928	-0.784527
H	-4.498519	1.146266	3.948761
H	-2.958793	3.134225	0.484784
H	-3.652257	3.201525	2.862116

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	1.440787
O1	C10	1.331770
O2	C10	1.211139
O3	C17	1.351002
O3	C18	1.358319
C4	C5	1.502712
C4	C6	1.520998
C4	C7	1.509197
C4	C8	1.509976
C5	H26	1.084425
C5	C6	1.510820
C5	C9	1.475743
C6	C10	1.474046
C6	H27	1.084707
C7	H30	1.088983
C7	H29	1.091532
C7	H28	1.091510
C8	H33	1.091788
C8	H32	1.088146
C8	H31	1.091876
C9	C11	1.337267
C9	H34	1.086316
C11	C13	1.498801
C11	C12	1.499767
C12	H35	1.093098
C12	H36	1.089666
C12	H37	1.093155
C13	H38	1.091211
C13	H40	1.086806
C13	H39	1.091830
C14	H42	1.089776
C14	H41	1.088474
C14	C15	1.487010
C15	C16	1.434690
C15	C17	1.353527
C16	H43	1.077641
C16	C18	1.352653
C17	H44	1.079094
C18	C19	1.485455
C19	H45	1.092443
C19	H46	1.090525
C19	C20	1.510893
C20	C21	1.391621
C20	C22	1.392313
C21	C23	1.389051
C21	H47	1.083579
C22	H48	1.084031
C22	C24	1.387883
C23	C25	1.388309
C23	H49	1.082392
C24	H50	1.082493
C24	C25	1.388875
C25	H51	1.082227

Solvation input


CPCM Dielectric	-0.02970935Eh
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	-1079.74058441	Eh
Nuclear Repulsion	2143.40344991	Eh
Electronic Energy	-3223.14403432	Eh
One Electron Energy	-5726.34191536	Eh
Two Electron Energy	2503.19788105	Eh
Potential Energy	-2154.60490330	Eh
Kinetic Energy	1074.86431889	Eh
Virial Ratio	2.00453663
Dispersion correction	-0.024949408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.95982	-17.76070	0.19912
y	21.41542	-21.17127	0.24416
z	-5.86632	6.52516	0.65883
μ [Debye]			1.85625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74058441	Eh
Final Single Point Energy	-1079.76553382
CPCM Dielectric	-0.02970935	Eh
Nuclear Repulsion	2143.40344991	Eh
Dispersion correction	-0.024949408	Eh

Report data

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