Resmethrin_RR_CONF80_gas

Title:	Resmethrin_RR_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409512
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_CONF80_gas
O	1.750584	-2.385227	-0.848033
O	2.032580	-1.572455	1.217311
O	-2.537453	-2.629132	-0.552427
C	3.856603	0.526026	-0.234599
C	2.492304	1.094839	0.014595
C	2.633291	-0.248333	-0.680467
C	4.709610	1.105742	-1.338440
C	4.668886	0.065773	0.951626
C	1.944229	2.247245	-0.724478
C	2.127594	-1.447409	0.022727
C	1.332002	3.313113	-0.201185
C	0.825361	4.416360	-1.083630
C	1.097885	3.532036	1.263017
C	1.004367	-3.499291	-0.337699
C	-0.414040	-3.108031	-0.121571
C	-0.973119	-2.412191	0.996918
C	-1.421579	-3.209667	-1.021053
C	-2.257361	-2.135511	0.673699
C	-3.290046	-1.298057	1.331348
C	-3.402370	0.076573	0.703311
C	-2.262842	0.800552	0.364045
C	-4.647248	0.647569	0.470398
C	-2.367601	2.062127	-0.198572
C	-4.755912	1.914484	-0.086211
C	-3.615393	2.625858	-0.424266
H	2.168103	1.002482	1.045163
H	2.458733	-0.255949	-1.750654
H	5.222399	2.004114	-0.990728
H	4.136251	1.377969	-2.223482
H	5.469407	0.386978	-1.649731
H	5.260171	0.899303	1.335321
H	5.364521	-0.724287	0.661565
H	4.055159	-0.312222	1.764966
H	2.048894	2.214948	-1.804967
H	1.344891	5.354947	-0.874108
H	0.954776	4.190835	-2.141389
H	-0.236828	4.609058	-0.909630
H	1.530351	2.760825	1.895641
H	1.521119	4.488712	1.578154
H	0.027973	3.578809	1.481976
H	1.461135	-3.884714	0.574475
H	1.084463	-4.264345	-1.108976
H	-0.465199	-2.130637	1.904176
H	-1.479457	-3.653910	-2.001959
H	-3.020769	-1.199456	2.386103
H	-4.263835	-1.793873	1.307907
H	-1.280869	0.371003	0.522858
H	-5.544760	0.094539	0.721863
H	-1.465791	2.595346	-0.471464
H	-5.734728	2.340967	-0.263062
H	-3.698018	3.609495	-0.867778

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	1.434719
O1	C10	1.334115
O2	C10	1.204863
O3	C18	1.351110
O3	C17	1.342314
C4	C6	1.514900
C4	C8	1.509558
C4	C7	1.510681
C4	C5	1.498986
C5	H26	1.084300
C5	C9	1.474671
C5	C6	1.518914
C6	C10	1.479187
C6	H27	1.084356
C7	H29	1.089104
C7	H28	1.091297
C7	H30	1.091245
C8	H31	1.091610
C8	H33	1.086767
C8	H32	1.091897
C9	C11	1.335939
C9	H34	1.086027
C11	C13	1.498875
C11	C12	1.500849
C12	H37	1.093460
C12	H36	1.089249
C12	H35	1.093049
C13	H38	1.087201
C13	H39	1.092551
C13	H40	1.093088
C14	H42	1.089308
C14	H41	1.090527
C14	C15	1.487170
C15	C17	1.354449
C15	C16	1.431007
C16	H43	1.077206
C16	C18	1.352886
C17	H44	1.078368
C18	C19	1.483331
C19	H45	1.093042
C19	H46	1.093000
C19	C20	1.515472
C20	C22	1.389247
C20	C21	1.392038
C21	H47	1.083515
C21	C23	1.385310
C22	C24	1.388054
C22	H48	1.083792
C23	C25	1.387701
C23	H49	1.082614
C24	H50	1.082241
C24	C25	1.386044
C25	H51	1.082161

Total SCF energy

	Value	Units
Total Energy	-1079.73160244	Eh
Nuclear Repulsion	2181.27674269	Eh
Electronic Energy	-3261.00834514	Eh
One Electron Energy	-5800.81922490	Eh
Two Electron Energy	2539.81087976	Eh
Potential Energy	-2154.64382841	Eh
Kinetic Energy	1074.91222596	Eh
Virial Ratio	2.00448351
Dispersion correction	-0.025427532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.57511	-15.47517	0.09994
y	21.85644	-21.58613	0.27031
z	0.02021	-0.39143	-0.37122
μ [Debye]			1.19453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73160244	Eh
Final Single Point Energy	-1079.75702998
Nuclear Repulsion	2181.27674269	Eh
Dispersion correction	-0.025427532	Eh

Report data

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