Resmethrin_RR_CONF176_water

Title:	Resmethrin_RR_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409210
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_CONF176_water
O	1.446101	-1.816600	-1.105586
O	2.431937	-2.216759	0.859807
O	-1.806062	-2.908708	1.540204
C	1.612409	1.106093	0.070846
C	2.423291	0.924502	-1.178770
C	2.600099	-0.048147	-0.044205
C	1.992201	2.192477	1.045476
C	0.123624	0.864277	0.001853
C	3.547138	1.831400	-1.529630
C	2.161217	-1.455943	-0.044658
C	3.420899	2.941006	-2.261709
C	4.604902	3.794427	-2.598746
C	2.111140	3.420328	-2.807737
C	0.771542	-3.090907	-1.052774
C	-0.448955	-2.968620	-0.214389
C	-1.671852	-2.327007	-0.591260
C	-0.592278	-3.299677	1.090575
C	-2.456758	-2.308586	0.509900
C	-3.768491	-1.664937	0.791346
C	-3.577277	-0.195826	1.088826
C	-3.153312	0.228248	2.345844
C	-3.758278	0.752775	0.086514
C	-2.912294	1.572946	2.593585
C	-3.522552	2.098923	0.332976
C	-3.094996	2.513058	1.587216
H	1.847798	0.555294	-2.022521
H	3.494152	0.085965	0.556237
H	1.595355	1.969781	2.037896
H	1.575736	3.152222	0.732355
H	3.070980	2.312603	1.138830
H	-0.256415	0.444205	0.935792
H	-0.164934	0.201646	-0.811002
H	-0.388608	1.814714	-0.160701
H	4.532950	1.562521	-1.160712
H	4.731787	3.878822	-3.681102
H	4.472497	4.812542	-2.223926
H	5.529967	3.397800	-2.180992
H	1.260387	2.835885	-2.460544
H	1.937872	4.462077	-2.527017
H	2.112983	3.393666	-3.900697
H	1.442928	-3.870337	-0.693786
H	0.519473	-3.311930	-2.087929
H	-1.916940	-1.913572	-1.557389
H	0.049666	-3.801842	1.797154
H	-4.261711	-2.165386	1.626907
H	-4.412829	-1.784056	-0.080263
H	-3.008567	-0.497540	3.137575
H	-4.087836	0.435239	-0.895859
H	-2.581640	1.887711	3.575083
H	-3.672574	2.823941	-0.456710
H	-2.908658	3.561439	1.780807

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	1.442802
O1	C10	1.329298
O2	C10	1.212513
O3	C17	1.352144
O3	C18	1.358336
C4	C6	1.523495
C4	C5	1.500682
C4	C7	1.508103
C4	C8	1.509873
C5	C9	1.486136
C5	H26	1.086012
C5	C6	1.504840
C6	H27	1.085287
C6	C10	1.474621
C7	H28	1.091777
C7	H30	1.089454
C7	H29	1.092062
C8	H32	1.087694
C8	H31	1.092306
C8	H33	1.091850
C9	H34	1.086380
C9	C11	1.335328
C11	C12	1.497927
C11	C13	1.497787
C12	H35	1.093031
C12	H36	1.092968
C12	H37	1.089760
C13	H40	1.093287
C13	H39	1.092733
C13	H38	1.088989
C14	H42	1.088088
C14	H41	1.089561
C14	C15	1.485751
C15	C16	1.431494
C15	C17	1.353910
C16	H43	1.079075
C16	C18	1.352394
C17	H44	1.078664
C18	C19	1.487998
C19	C20	1.511074
C19	H46	1.090442
C19	H45	1.091731
C20	C21	1.392724
C20	C22	1.391846
C21	C23	1.388408
C21	H47	1.083770
C22	C24	1.388677
C22	H48	1.083741
C23	H49	1.082473
C23	C25	1.389233
C24	H50	1.082479
C24	C25	1.388319
C25	H51	1.082267

Solvation input


CPCM Dielectric	-0.03048449Eh
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	-1079.73668105	Eh
Nuclear Repulsion	2196.36212735	Eh
Electronic Energy	-3276.09880840	Eh
One Electron Energy	-5832.02483860	Eh
Two Electron Energy	2555.92603020	Eh
Potential Energy	-2154.59868023	Eh
Kinetic Energy	1074.86199919	Eh
Virial Ratio	2.00453517
Dispersion correction	-0.027755270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.84789	-10.76012	-0.91223
y	24.66033	-23.55901	1.10132
z	-9.09331	7.85616	-1.23714
μ [Debye]			4.80635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73668105	Eh
Final Single Point Energy	-1079.76443632
CPCM Dielectric	-0.03048449	Eh
Nuclear Repulsion	2196.36212735	Eh
Dispersion correction	-0.027755270	Eh

Report data

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