Resmethrin_RR_CONF650_water

Title:	Resmethrin_RR_CONF650_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463238
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF650_water
O	1.542526	-2.087406	-0.787056
O	0.678077	-0.237353	-1.696487
O	-1.763006	-1.663741	1.779534
C	2.951694	1.054177	0.085176
C	3.309181	1.120000	-1.367868
C	2.887976	-0.201611	-0.774613
C	4.060305	1.091380	1.107146
C	1.685635	1.724398	0.558014
C	4.708269	1.284980	-1.835464
C	1.595718	-0.801643	-1.145859
C	5.242327	2.433609	-2.259277
C	6.656108	2.498688	-2.750187
C	4.498245	3.732873	-2.287882
C	0.324549	-2.792652	-1.022873
C	-0.723217	-2.424013	-0.031008
C	-2.127382	-2.671631	-0.157874
C	-0.560802	-1.813105	1.164220
C	-2.709648	-2.192555	0.965839
C	-4.123721	-2.107879	1.406453
C	-4.614201	-0.682290	1.504138
C	-5.101348	-0.175021	2.703140
C	-4.585732	0.149148	0.385688
C	-5.552932	1.137077	2.787218
C	-5.033927	1.458591	0.466248
C	-5.518349	1.958107	1.669768
H	2.553765	1.594817	-1.987546
H	3.679413	-0.917773	-0.580701
H	3.728576	0.656260	2.051747
H	4.357431	2.123979	1.304301
H	4.948367	0.548427	0.784157
H	1.237143	1.175649	1.389402
H	0.933790	1.826627	-0.221798
H	1.918370	2.728658	0.917032
H	5.333253	0.396443	-1.834052
H	7.150739	1.528382	-2.709133
H	6.695429	2.853482	-3.783364
H	7.245195	3.205136	-2.159951
H	5.042222	4.495226	-1.724571
H	4.412653	4.110399	-3.310226
H	3.495123	3.665679	-1.869705
H	0.588765	-3.847211	-0.937275
H	-0.031898	-2.631415	-2.042395
H	-2.634599	-3.137903	-0.988056
H	0.299296	-1.436605	1.695733
H	-4.252532	-2.607513	2.370204
H	-4.726481	-2.663080	0.684853
H	-5.129325	-0.810489	3.580358
H	-4.207123	-0.231145	-0.556305
H	-5.929058	1.516757	3.728458
H	-5.004422	2.091690	-0.411204
H	-5.865369	2.981162	1.733596

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	1.335947
O1	C14	1.427042
O2	C10	1.209826
O3	C18	1.355682
O3	C17	1.358755
C4	C7	1.508252
C4	C5	1.497821
C4	C6	1.523253
C4	C8	1.508535
C5	C9	1.484356
C5	C6	1.508649
C5	H26	1.086327
C6	H27	1.084833
C6	C10	1.472343
C7	H28	1.091625
C7	H30	1.089850
C7	H29	1.092435
C8	H32	1.088039
C8	H33	1.091603
C8	H31	1.092464
C9	H34	1.086326
C9	C11	1.335734
C11	C12	1.498000
C11	C13	1.497519
C12	H35	1.089880
C12	H37	1.092918
C12	H36	1.093106
C13	H39	1.093178
C13	H40	1.088871
C13	H38	1.092892
C14	H42	1.092006
C14	H41	1.090519
C14	C15	1.489129
C15	C16	1.431464
C15	C17	1.352094
C16	H43	1.078833
C16	C18	1.353247
C17	H44	1.078901
C18	C19	1.483547
C19	H46	1.091913
C19	H45	1.093180
C19	C20	1.510767
C20	C22	1.393926
C20	C21	1.390050
C21	C23	1.390179
C21	H47	1.083565
C22	H48	1.084121
C22	C24	1.386366
C23	C25	1.387076
C23	H49	1.082386
C24	C25	1.390195
C24	H50	1.082408
C25	H51	1.082191

Solvation input


CPCM Dielectric	-0.03277828Eh
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	-1079.73977550	Eh
Nuclear Repulsion	2072.73377266	Eh
Electronic Energy	-3152.47354817	Eh
One Electron Energy	-5585.13074595	Eh
Two Electron Energy	2432.65719779	Eh
Potential Energy	-2154.59189536	Eh
Kinetic Energy	1074.85211985	Eh
Virial Ratio	2.00454728
Dispersion correction	-0.023012389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.20751	-23.56392	0.64359
y	17.89889	-18.32668	-0.42779
z	-4.43199	4.70800	0.27601
μ [Debye]			2.08580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7397755	Eh
Final Single Point Energy	-1079.76278789
CPCM Dielectric	-0.03277828	Eh
Nuclear Repulsion	2072.73377266	Eh
Dispersion correction	-0.023012389	Eh

Report data

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