Resmethrin_RS_CONF138_gas

Title:	Resmethrin_RS_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415865
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_RS_CONF138_gas
O	2.320969	1.603431	0.264358
O	2.121204	2.020959	-1.920918
O	-1.856273	1.964625	1.350178
C	3.504376	-1.082299	-0.287921
C	2.106700	-1.309709	-0.783141
C	2.900717	-0.104712	-1.269150
C	3.760550	-0.744802	1.161276
C	4.581452	-1.968262	-0.874495
C	0.894943	-1.153884	0.065897
C	2.417947	1.275402	-1.023071
C	0.509730	-2.021192	1.003062
C	-0.756032	-1.819568	1.777561
C	1.288089	-3.250823	1.359534
C	1.619134	2.807357	0.596232
C	0.153610	2.554984	0.617826
C	-0.735490	2.436791	-0.498723
C	-0.593603	2.256864	1.706187
C	-1.935991	2.067505	0.005385
C	-3.214135	1.662210	-0.633915
C	-3.395437	0.161481	-0.588763
C	-2.558816	-0.662114	-1.336333
C	-4.362114	-0.422845	0.218679
C	-2.687400	-2.039495	-1.280349
C	-4.495973	-1.803656	0.276115
C	-3.659517	-2.615142	-0.473619
H	2.011958	-2.080340	-1.545711
H	3.260378	-0.189821	-2.288306
H	4.604433	-0.060593	1.259744
H	2.902895	-0.304561	1.658691
H	4.018274	-1.660169	1.698034
H	4.390700	-2.209683	-1.921180
H	5.559210	-1.486488	-0.819227
H	4.645318	-2.910105	-0.325274
H	0.250926	-0.302569	-0.130185
H	-1.440383	-2.659674	1.638452
H	-1.283987	-0.915914	1.477503
H	-0.549774	-1.754916	2.849471
H	0.676103	-4.146461	1.224925
H	1.580098	-3.233263	2.412618
H	2.191126	-3.370423	0.763939
H	1.882039	3.609310	-0.093963
H	1.978739	3.078359	1.588262
H	-0.493610	2.592553	-1.537094
H	-0.361143	2.212291	2.758095
H	-3.199475	2.007802	-1.669475
H	-4.060537	2.157474	-0.151334
H	-1.788395	-0.220222	-1.957648
H	-5.015951	0.205733	0.811237
H	-2.022685	-2.664793	-1.861332
H	-5.254250	-2.244366	0.910156
H	-3.761146	-3.691577	-0.428378

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	1.432533
O1	C10	1.332097
O2	C10	1.204176
O3	C18	1.351076
O3	C17	1.344054
C4	C6	1.510924
C4	C7	1.509868
C4	C8	1.512975
C4	C5	1.500152
C5	C9	1.487784
C5	H26	1.088284
C5	C6	1.522723
C6	H27	1.084103
C6	C10	1.482679
C7	H29	1.084807
C7	H28	1.090860
C7	H30	1.091983
C8	H32	1.091408
C8	H33	1.092150
C8	H31	1.090972
C9	H34	1.085331
C9	C11	1.333751
C11	C13	1.498302
C11	C12	1.497549
C12	H36	1.088743
C12	H37	1.093487
C12	H35	1.092459
C13	H40	1.088354
C13	H39	1.092961
C13	H38	1.093075
C14	H42	1.089441
C14	H41	1.090237
C14	C15	1.487252
C15	C17	1.353415
C15	C16	1.432184
C16	C18	1.353403
C16	H43	1.077489
C17	H44	1.078209
C18	C19	1.485470
C19	H45	1.091803
C19	H46	1.092963
C19	C20	1.512315
C20	C22	1.388475
C20	C21	1.391799
C21	H47	1.083905
C21	C23	1.384502
C22	C24	1.388473
C22	H48	1.083392
C23	H49	1.081843
C23	C25	1.388234
C24	H50	1.082228
C24	C25	1.385738
C25	H51	1.082168

Total SCF energy

	Value	Units
Total Energy	-1079.72438416	Eh
Nuclear Repulsion	2278.48017463	Eh
Electronic Energy	-3358.20455879	Eh
One Electron Energy	-5995.33278767	Eh
Two Electron Energy	2637.12822888	Eh
Potential Energy	-2154.64211480	Eh
Kinetic Energy	1074.91773063	Eh
Virial Ratio	2.00447165
Dispersion correction	-0.031348176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.36778	-10.47463	-0.10685
y	-18.88230	18.30962	-0.57268
z	6.04742	-5.34479	0.70263
μ [Debye]			2.31997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72438416	Eh
Final Single Point Energy	-1079.75573234
Nuclear Repulsion	2278.48017463	Eh
Dispersion correction	-0.031348176	Eh

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