Resmethrin_RR_CONF690_gas

Title:	Resmethrin_RR_CONF690_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416348
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_CONF690_gas
O	1.457505	-2.195184	-0.993682
O	2.150312	-1.464456	1.004105
O	-2.111812	-2.100492	1.582870
C	4.077776	0.301670	-0.716213
C	2.887891	1.113722	-0.302047
C	2.676857	-0.223595	-0.972393
C	4.849905	0.730993	-1.940661
C	4.953036	-0.305009	0.352536
C	2.485825	2.355129	-1.004366
C	2.086884	-1.332958	-0.191326
C	2.655302	3.594985	-0.542383
C	2.183044	4.786045	-1.320470
C	3.313955	3.910859	0.766090
C	0.756419	-3.273031	-0.363770
C	-0.555156	-2.835521	0.185383
C	-1.788171	-2.678707	-0.524313
C	-0.823711	-2.462328	1.458809
C	-2.696268	-2.230497	0.373608
C	-4.124139	-1.833345	0.258989
C	-4.315504	-0.340713	0.388720
C	-4.083156	0.491515	-0.701205
C	-4.692154	0.229416	1.598080
C	-4.229406	1.864433	-0.587891
C	-4.838226	1.604260	1.716527
C	-4.607402	2.425305	0.623897
H	2.688698	1.094569	0.765164
H	2.363065	-0.196021	-2.010509
H	5.395838	-0.112605	-2.366671
H	5.576675	1.502244	-1.679243
H	4.209215	1.141401	-2.720291
H	5.446969	-1.207309	-0.014021
H	4.403364	-0.567067	1.252627
H	5.734262	0.405540	0.630024
H	2.002716	2.233894	-1.969681
H	3.011683	5.460362	-1.551181
H	1.710384	4.501552	-2.259782
H	1.458855	5.368478	-0.745158
H	3.687182	3.028673	1.281861
H	4.159932	4.586158	0.615859
H	2.622104	4.426075	1.437213
H	1.373532	-3.727187	0.412609
H	0.615034	-4.008332	-1.155246
H	-1.968509	-2.875154	-1.569314
H	-0.208115	-2.397121	2.340484
H	-4.721146	-2.352476	1.014061
H	-4.490088	-2.174267	-0.711288
H	-3.780229	0.059637	-1.647917
H	-4.872015	-0.406147	2.456717
H	-4.048202	2.497961	-1.446328
H	-5.132584	2.034089	2.665076
H	-4.722342	3.497389	0.714550

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	1.431805
O1	C10	1.335413
O2	C10	1.204313
O3	C17	1.343697
O3	C18	1.349372
C4	C5	1.498929
C4	C7	1.509892
C4	C6	1.517928
C4	C8	1.508762
C5	C9	1.481891
C5	C6	1.510734
C5	H26	1.085810
C6	H27	1.084855
C6	C10	1.479466
C7	H28	1.091414
C7	H29	1.091495
C7	H30	1.089377
C8	H31	1.092007
C8	H32	1.086728
C8	H33	1.091876
C9	C11	1.333939
C9	H34	1.086244
C11	C13	1.498567
C11	C12	1.499023
C12	H37	1.093006
C12	H35	1.092965
C12	H36	1.089335
C13	H39	1.092829
C13	H38	1.087920
C13	H40	1.092937
C14	C15	1.487687
C14	H42	1.089537
C14	H41	1.090803
C15	C17	1.353886
C15	C16	1.431288
C16	H43	1.078490
C16	C18	1.353438
C17	H44	1.077293
C18	C19	1.486500
C19	C20	1.510431
C19	H45	1.093640
C19	H46	1.091597
C20	C21	1.390872
C20	C22	1.389051
C21	H47	1.083765
C21	C23	1.385328
C22	C24	1.387646
C22	H48	1.083304
C23	C25	1.387764
C23	H49	1.082177
C24	C25	1.386086
C24	H50	1.082194
C25	H51	1.082032

Total SCF energy

	Value	Units
Total Energy	-1079.73235718	Eh
Nuclear Repulsion	2091.04669216	Eh
Electronic Energy	-3170.77904933	Eh
One Electron Energy	-5620.64776811	Eh
Two Electron Energy	2449.86871878	Eh
Potential Energy	-2154.64390499	Eh
Kinetic Energy	1074.91154781	Eh
Virial Ratio	2.00448484
Dispersion correction	-0.022173329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.09784	-21.13277	-0.03493
y	20.33655	-20.11464	0.22191
z	-5.98206	5.38202	-0.60004
μ [Debye]			1.62856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73235718	Eh
Final Single Point Energy	-1079.75453051
Nuclear Repulsion	2091.04669216	Eh
Dispersion correction	-0.022173329	Eh

Report data

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