Resmethrin_RR_CONF793_water

Title:	Resmethrin_RR_CONF793_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409088
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_CONF793_water
O	1.773374	-2.109331	-0.268969
O	1.742789	-0.385427	1.154998
O	-2.326950	-1.168275	-0.621970
C	4.512146	0.235790	-0.227130
C	3.451378	1.140287	-0.772774
C	3.210295	-0.359118	-0.739761
C	5.738857	-0.067436	-1.053757
C	4.803345	0.282183	1.252913
C	3.555801	1.811379	-2.082786
C	2.184317	-0.911746	0.159215
C	3.205360	3.072268	-2.358216
C	3.338688	3.618558	-3.748126
C	2.650039	4.044287	-1.361861
C	0.777031	-2.791350	0.489867
C	-0.591216	-2.268062	0.223427
C	-1.786141	-2.691170	0.890661
C	-0.980609	-1.345756	-0.684434
C	-2.806500	-1.995674	0.337321
C	-4.266647	-1.964558	0.604821
C	-4.721574	-0.616056	1.107726
C	-4.418371	-0.213914	2.406499
C	-5.423905	0.254301	0.282069
C	-4.813747	1.031453	2.871282
C	-5.821215	1.503141	0.744513
C	-5.516993	1.895161	2.039983
H	2.907905	1.685826	-0.009018
H	3.296544	-0.875599	-1.689199
H	6.471283	0.736409	-0.956499
H	5.519829	-0.192313	-2.113235
H	6.211192	-0.987733	-0.705842
H	5.104327	-0.699144	1.624907
H	3.959924	0.625406	1.847656
H	5.630996	0.969789	1.437071
H	3.940034	1.206034	-2.898743
H	3.697072	2.869884	-4.454244
H	2.380331	3.996361	-4.113603
H	4.030992	4.464162	-3.771410
H	3.185902	4.994414	-1.417354
H	1.604469	4.269462	-1.586947
H	2.699325	3.698884	-0.331234
H	1.006067	-2.755158	1.557198
H	0.851650	-3.834402	0.181049
H	-1.867926	-3.419839	1.681990
H	-0.454269	-0.750745	-1.414192
H	-4.483692	-2.737212	1.343943
H	-4.820590	-2.228351	-0.300179
H	-3.869145	-0.882993	3.059058
H	-5.667710	-0.047854	-0.729479
H	-4.574487	1.328564	3.884216
H	-6.369280	2.169046	0.090490
H	-5.826372	2.866939	2.401967

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	1.336572
O1	C14	1.426072
O2	C10	1.209770
O3	C17	1.359425
O3	C18	1.354547
C4	C8	1.509131
C4	C7	1.509993
C4	C6	1.520369
C4	C5	1.497021
C5	C9	1.475602
C5	H26	1.084573
C5	C6	1.519021
C6	H27	1.084262
C6	C10	1.471797
C7	H28	1.091821
C7	H30	1.091372
C7	H29	1.089064
C8	H33	1.091660
C8	H31	1.091775
C8	H32	1.087603
C9	C11	1.337352
C9	H34	1.086215
C11	C12	1.499353
C11	C13	1.498641
C12	H35	1.089750
C12	H36	1.093049
C12	H37	1.093103
C13	H40	1.088083
C13	H38	1.092232
C13	H39	1.092970
C14	H41	1.092228
C14	C15	1.488933
C14	H42	1.090364
C15	C17	1.351476
C15	C16	1.432504
C16	H43	1.078818
C16	C18	1.353156
C17	H44	1.078712
C18	C19	1.484774
C19	H45	1.091056
C19	H46	1.093373
C19	C20	1.509414
C20	C21	1.393005
C20	C22	1.390144
C21	H47	1.084043
C21	C23	1.386825
C22	C24	1.389716
C22	H48	1.083498
C23	H49	1.082384
C23	C25	1.389822
C24	H50	1.082382
C24	C25	1.387254
C25	H51	1.082174

Solvation input


CPCM Dielectric	-0.03371453Eh
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	-1079.74108030	Eh
Nuclear Repulsion	2055.73411088	Eh
Electronic Energy	-3135.47519118	Eh
One Electron Energy	-5551.17471783	Eh
Two Electron Energy	2415.69952666	Eh
Potential Energy	-2154.59226474	Eh
Kinetic Energy	1074.85118444	Eh
Virial Ratio	2.00454937
Dispersion correction	-0.021642573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.12754	-22.67441	0.45313
y	15.25270	-15.89479	-0.64209
z	-7.01997	6.49098	-0.52900
μ [Debye]			2.40793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7410803	Eh
Final Single Point Energy	-1079.76272287
CPCM Dielectric	-0.03371453	Eh
Nuclear Repulsion	2055.73411088	Eh
Dispersion correction	-0.021642573	Eh

Report data

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