Resmethrin_RR_CONF92_gas

Title:	Resmethrin_RR_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405359
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_CONF92_gas
O	1.735616	-2.129511	0.014372
O	1.019301	-1.117428	-1.849872
O	-2.289671	-2.771024	1.529077
C	1.876975	1.415927	-0.194249
C	2.878703	1.141298	-1.278255
C	2.480963	0.029936	-0.342642
C	2.312271	2.201668	1.018457
C	0.440303	1.673357	-0.577710
C	4.260610	1.673556	-1.223653
C	1.667896	-1.103095	-0.835250
C	4.736014	2.680315	-1.958084
C	6.160828	3.128952	-1.834140
C	3.916658	3.441475	-2.955164
C	0.880904	-3.252350	-0.228052
C	-0.511199	-2.975792	0.217329
C	-1.563233	-2.341201	-0.516088
C	-1.023171	-3.210613	1.449069
C	-2.614203	-2.241046	0.329715
C	-3.949082	-1.603463	0.199415
C	-4.020503	-0.291097	0.945703
C	-4.809520	-0.148021	2.078553
C	-3.264765	0.794931	0.513491
C	-4.848592	1.057600	2.766785
C	-3.301000	1.998966	1.196422
C	-4.094356	2.133842	2.328234
H	2.446374	1.051343	-2.270185
H	3.196922	-0.236711	0.427703
H	2.261973	3.272855	0.814462
H	3.333973	1.977404	1.322397
H	1.657990	1.991007	1.866079
H	-0.237404	1.348029	0.214686
H	0.150298	1.168875	-1.496182
H	0.288959	2.745131	-0.722482
H	4.937533	1.193306	-0.522546
H	6.217922	4.180660	-1.542338
H	6.712284	2.545978	-1.097470
H	6.684900	3.042864	-2.789414
H	4.328231	3.334367	-3.961915
H	2.875226	3.127987	-2.983433
H	3.932351	4.510107	-2.727106
H	1.318823	-4.062392	0.354149
H	0.910128	-3.537029	-1.280815
H	-1.521854	-1.996668	-1.535839
H	-0.611146	-3.668295	2.334285
H	-4.732428	-2.278710	0.553589
H	-4.138915	-1.439507	-0.863395
H	-5.398383	-0.986647	2.430324
H	-2.635383	0.692288	-0.363106
H	-5.467069	1.152550	3.649742
H	-2.707331	2.833486	0.846016
H	-4.122573	3.073264	2.864326

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	1.431806
O1	C10	1.334156
O2	C10	1.204300
O3	C17	1.343005
O3	C18	1.350802
C4	C6	1.519142
C4	C5	1.501316
C4	C7	1.509148
C4	C8	1.509085
C5	H26	1.085783
C5	C9	1.481873
C5	C6	1.506219
C6	H27	1.084956
C6	C10	1.479020
C7	H29	1.089288
C7	H28	1.091598
C7	H30	1.091295
C8	H32	1.087288
C8	H33	1.092046
C8	H31	1.092253
C9	H34	1.086469
C9	C11	1.333777
C11	C12	1.498910
C11	C13	1.498291
C12	H35	1.092931
C12	H36	1.089332
C12	H37	1.092983
C13	H38	1.092892
C13	H40	1.092809
C13	H39	1.087959
C14	H41	1.089449
C14	H42	1.090966
C14	C15	1.487548
C15	C16	1.430867
C15	C17	1.354415
C16	H43	1.077176
C16	C18	1.352757
C17	H44	1.078353
C18	C19	1.485056
C19	H45	1.093174
C19	H46	1.092009
C19	C20	1.511407
C20	C21	1.387936
C20	C22	1.391907
C21	C23	1.388781
C21	H47	1.083419
C22	H48	1.084011
C22	C24	1.384705
C23	H49	1.082193
C23	C25	1.385459
C24	H50	1.082428
C24	C25	1.388742
C25	H51	1.081991

Total SCF energy

	Value	Units
Total Energy	-1079.73210144	Eh
Nuclear Repulsion	2127.78692054	Eh
Electronic Energy	-3207.51902198	Eh
One Electron Energy	-5693.93231388	Eh
Two Electron Energy	2486.41329190	Eh
Potential Energy	-2154.65329913	Eh
Kinetic Energy	1074.92119768	Eh
Virial Ratio	2.00447559
Dispersion correction	-0.024452040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.57215	-18.35580	0.21635
y	23.14716	-22.89647	0.25070
z	-6.21085	6.57558	0.36473
μ [Debye]			1.25216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73210144	Eh
Final Single Point Energy	-1079.75655348
Nuclear Repulsion	2127.78692054	Eh
Dispersion correction	-0.024452040	Eh

Report data

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