Resmethrin_RR_CONF94_gas

Title:	Resmethrin_RR_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405357
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_CONF94_gas
O	1.766287	-2.178960	0.073872
O	1.030520	-1.280233	-1.839352
O	-2.264114	-2.733929	1.634996
C	1.933395	1.345047	-0.350644
C	2.897735	0.999181	-1.443939
C	2.527700	-0.053012	-0.434326
C	2.408896	2.184666	0.810070
C	0.485725	1.586300	-0.702163
C	4.290849	1.515299	-1.486986
C	1.696009	-1.207685	-0.838098
C	4.636810	2.757102	-1.828553
C	6.072770	3.182668	-1.880808
C	3.641900	3.815623	-2.195980
C	0.905963	-3.311233	-0.094061
C	-0.484986	-3.006050	0.336321
C	-1.538670	-2.415327	-0.430653
C	-0.996339	-3.174265	1.579147
C	-2.589851	-2.271390	0.408644
C	-3.927118	-1.647052	0.243154
C	-4.001463	-0.288536	0.901801
C	-4.799856	-0.070527	2.016146
C	-3.242153	0.766735	0.404371
C	-4.844053	1.177918	2.622799
C	-3.284094	2.013444	1.005535
C	-4.087023	2.223238	2.119125
H	2.432101	0.846524	-2.415051
H	3.261919	-0.275729	0.332756
H	1.789917	2.002145	1.690236
H	2.338509	3.247377	0.568941
H	3.444834	1.980243	1.077176
H	0.164106	1.026945	-1.577550
H	0.332947	2.647961	-0.910420
H	-0.167916	1.317545	0.130477
H	5.079979	0.807947	-1.246322
H	6.259270	4.021652	-1.205451
H	6.749816	2.373836	-1.607480
H	6.345026	3.523743	-2.883108
H	3.751390	4.692128	-1.552297
H	3.807699	4.162201	-3.219522
H	2.612134	3.471315	-2.124001
H	1.343107	-4.084417	0.536835
H	0.931303	-3.661784	-1.126957
H	-1.498673	-2.127637	-1.467896
H	-0.584277	-3.582799	2.488035
H	-4.706398	-2.300111	0.644654
H	-4.122523	-1.553535	-0.827201
H	-5.392145	-0.884130	2.417550
H	-2.604929	0.606789	-0.457929
H	-5.470084	1.331103	3.492206
H	-2.687846	2.823167	0.604809
H	-4.119890	3.196170	2.591439

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	1.431922
O1	C10	1.334168
O2	C10	1.204429
O3	C17	1.343231
O3	C18	1.350550
C4	C6	1.521437
C4	C5	1.498289
C4	C7	1.509410
C4	C8	1.509144
C5	C9	1.486270
C5	H26	1.087740
C5	C6	1.504445
C6	C10	1.479193
C6	H27	1.084940
C7	H30	1.089175
C7	H29	1.091995
C7	H28	1.091394
C8	H31	1.087483
C8	H32	1.092628
C8	H33	1.092138
C9	H34	1.086735
C9	C11	1.333579
C11	C12	1.498605
C11	C13	1.498438
C12	H36	1.089637
C12	H37	1.093188
C12	H35	1.093062
C13	H39	1.093272
C13	H40	1.088185
C13	H38	1.092967
C14	H41	1.089467
C14	H42	1.091056
C14	C15	1.487651
C15	C16	1.430892
C15	C17	1.354398
C16	H43	1.077144
C16	C18	1.352819
C17	H44	1.078319
C18	C19	1.485082
C19	H45	1.093145
C19	H46	1.092057
C19	C20	1.511591
C20	C21	1.388065
C20	C22	1.391972
C21	C23	1.388739
C21	H47	1.083458
C22	H48	1.084066
C22	C24	1.384717
C23	H49	1.082243
C23	C25	1.385451
C24	H50	1.082471
C24	C25	1.388809
C25	H51	1.082015

Total SCF energy

	Value	Units
Total Energy	-1079.73167014	Eh
Nuclear Repulsion	2133.72361499	Eh
Electronic Energy	-3213.45528513	Eh
One Electron Energy	-5705.82096364	Eh
Two Electron Energy	2492.36567851	Eh
Potential Energy	-2154.64597974	Eh
Kinetic Energy	1074.91430959	Eh
Virial Ratio	2.00448162
Dispersion correction	-0.025142493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.07824	-17.83363	0.24460
y	23.91486	-23.60321	0.31165
z	-5.74332	6.13204	0.38872
μ [Debye]			1.41079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73167014	Eh
Final Single Point Energy	-1079.75681264
Nuclear Repulsion	2133.72361499	Eh
Dispersion correction	-0.025142493	Eh

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