Resmethrin_RR_CONF245_gas

Title:	Resmethrin_RR_CONF245_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416430
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_CONF245_gas
O	1.820928	-1.786632	0.163219
O	2.436687	-0.086727	1.480690
O	-1.885066	0.344066	1.196197
C	4.940880	-0.055636	-0.426202
C	3.993792	1.038973	-0.779051
C	3.473263	-0.379526	-0.653800
C	5.883195	-0.572171	-1.487629
C	5.530302	-0.094643	0.962554
C	4.014393	1.718094	-2.099590
C	2.548608	-0.704048	0.451868
C	2.939854	2.179688	-2.741045
C	3.060616	2.883439	-4.058670
C	1.544161	2.047592	-2.212439
C	0.797911	-2.143650	1.097849
C	-0.413000	-1.294169	0.938959
C	-1.480167	-1.468665	0.001089
C	-0.722442	-0.170819	1.629326
C	-2.344693	-0.446999	0.204376
C	-3.646088	-0.085718	-0.413700
C	-4.791065	-0.095594	0.571499
C	-5.553954	1.043326	0.789472
C	-5.099777	-1.253483	1.279355
C	-6.606953	1.030310	1.694050
C	-6.149384	-1.270972	2.182407
C	-6.907525	-0.127054	2.393291
H	3.712269	1.670574	0.060291
H	3.257027	-0.894426	-1.582720
H	5.434646	-0.569656	-2.481055
H	6.187415	-1.596009	-1.264473
H	6.787715	0.038294	-1.530354
H	5.786170	-1.116463	1.249883
H	4.859143	0.308023	1.716914
H	6.450270	0.492621	0.986751
H	4.989617	1.874067	-2.552381
H	2.667745	3.901371	-3.997829
H	4.093833	2.943234	-4.398631
H	2.480587	2.372504	-4.831288
H	0.918944	1.478634	-2.905194
H	1.495653	1.559157	-1.241982
H	1.078142	3.031038	-2.112029
H	1.178637	-2.096738	2.118889
H	0.567974	-3.184323	0.871489
H	-1.583875	-2.258886	-0.725667
H	-0.213826	0.359746	2.417003
H	-3.838542	-0.797953	-1.219730
H	-3.579352	0.898535	-0.886503
H	-5.321041	1.954027	0.250717
H	-4.503776	-2.146174	1.129020
H	-7.189536	1.928130	1.853832
H	-6.376481	-2.178912	2.725758
H	-7.726562	-0.139530	3.100243

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	1.335973
O1	C14	1.430929
O2	C10	1.205025
O3	C17	1.343280
O3	C18	1.349352
C4	C8	1.509166
C4	C7	1.510428
C4	C6	1.520068
C4	C5	1.489848
C5	C9	1.485077
C5	H26	1.087506
C5	C6	1.516172
C6	H27	1.083869
C6	C10	1.477431
C7	H30	1.092085
C7	H29	1.091143
C7	H28	1.089999
C8	H32	1.087039
C8	H31	1.091853
C8	H33	1.091699
C9	H34	1.086466
C9	C11	1.333854
C11	C13	1.498277
C11	C12	1.498661
C12	H36	1.089351
C12	H37	1.092898
C12	H35	1.092811
C13	H39	1.087524
C13	H40	1.092896
C13	H38	1.092941
C14	H41	1.090723
C14	C15	1.487672
C14	H42	1.089546
C15	C16	1.431396
C15	C17	1.354355
C16	H43	1.078600
C16	C18	1.353711
C17	H44	1.077323
C18	C19	1.485318
C19	H46	1.093961
C19	C20	1.510525
C19	H45	1.092704
C20	C21	1.388038
C20	C22	1.391787
C21	C23	1.388250
C21	H47	1.083458
C22	H48	1.083843
C22	C24	1.384732
C23	H49	1.082134
C23	C25	1.385198
C24	H50	1.082201
C24	C25	1.388452
C25	H51	1.082016

Total SCF energy

	Value	Units
Total Energy	-1079.73230833	Eh
Nuclear Repulsion	2075.61098418	Eh
Electronic Energy	-3155.34329251	Eh
One Electron Energy	-5589.62993989	Eh
Two Electron Energy	2434.28664739	Eh
Potential Energy	-2154.64806294	Eh
Kinetic Energy	1074.91575462	Eh
Virial Ratio	2.00448087
Dispersion correction	-0.022951878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.32381	-20.44565	-0.12184
y	6.97862	-7.28354	-0.30492
z	-14.11822	13.42640	-0.69181
μ [Debye]			1.94647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73230833	Eh
Final Single Point Energy	-1079.7552602
Nuclear Repulsion	2075.61098418	Eh
Dispersion correction	-0.022951878	Eh

Report data

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