Resmethrin_RR_CONF106_gas

Title:	Resmethrin_RR_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462707
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF106_gas
O	1.598345	-1.984254	-0.369481
O	0.801431	-0.741833	-2.052865
O	-2.323431	-2.791609	1.296277
C	1.589542	1.475309	0.088061
C	2.423631	1.557226	-1.148860
C	2.281002	0.229616	-0.447321
C	2.145468	2.015920	1.383131
C	0.091524	1.626834	-0.025046
C	3.729636	2.265836	-1.175050
C	1.483714	-0.850636	-1.065923
C	4.795597	1.889440	-1.882722
C	6.063165	2.689531	-1.873416
C	4.820048	0.662719	-2.742426
C	0.719059	-3.061218	-0.712918
C	-0.639381	-2.834599	-0.148319
C	-1.705729	-2.052725	-0.696005
C	-1.084060	-3.254397	1.059846
C	-2.695454	-2.054799	0.225775
C	-3.989319	-1.325908	0.312951
C	-3.827151	-0.011921	1.042542
C	-3.773361	0.028188	2.431989
C	-3.676638	1.174068	0.333471
C	-3.573280	1.228057	3.096947
C	-3.477658	2.376327	0.995338
C	-3.423393	2.406508	2.380369
H	1.848820	1.621205	-2.069828
H	3.125578	-0.110056	0.142108
H	1.939674	3.084675	1.474932
H	3.223734	1.878418	1.464688
H	1.680050	1.517318	2.234754
H	-0.178886	2.680746	0.066492
H	-0.426712	1.088347	0.770415
H	-0.298826	1.269782	-0.975520
H	3.796430	3.182296	-0.595053
H	6.321280	3.028298	-2.879891
H	5.989120	3.567950	-1.233396
H	6.905422	2.087445	-1.523118
H	5.604476	-0.025313	-2.416568
H	3.875917	0.122806	-2.741944
H	5.052032	0.925687	-3.777588
H	1.177691	-3.945317	-0.271372
H	0.684093	-3.200445	-1.794221
H	-1.710055	-1.539949	-1.642981
H	-0.638760	-3.868474	1.826184
H	-4.740058	-1.946469	0.808760
H	-4.353344	-1.144614	-0.699484
H	-3.884342	-0.887654	2.999773
H	-3.710623	1.157753	-0.749520
H	-3.534351	1.243052	4.178371
H	-3.364822	3.290375	0.427019
H	-3.269453	3.343483	2.899161

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	1.432112
O1	C10	1.335388
O2	C10	1.204742
O3	C17	1.343917
O3	C18	1.351764
C4	C6	1.522006
C4	C5	1.494118
C4	C7	1.509477
C4	C8	1.509904
C5	C9	1.486090
C5	H26	1.087512
C5	C6	1.508326
C6	H27	1.084487
C6	C10	1.478270
C7	H30	1.091091
C7	H28	1.092253
C7	H29	1.090053
C8	H32	1.091465
C8	H33	1.087778
C8	H31	1.091893
C9	H34	1.086626
C9	C11	1.333697
C11	C12	1.498987
C11	C13	1.498177
C12	H35	1.092876
C12	H37	1.092984
C12	H36	1.089371
C13	H40	1.092945
C13	H38	1.093114
C13	H39	1.087607
C14	H42	1.090790
C14	H41	1.089466
C14	C15	1.488451
C15	C16	1.431218
C15	C17	1.354117
C16	H43	1.076904
C16	C18	1.352493
C17	H44	1.078266
C18	C19	1.487605
C19	H45	1.092946
C19	H46	1.091057
C19	C20	1.511676
C20	C21	1.391066
C20	C22	1.389966
C21	C23	1.386321
C21	H47	1.083265
C22	H48	1.083647
C22	C24	1.386754
C23	H49	1.082228
C23	C25	1.387334
C24	C25	1.386422
C24	H50	1.082221
C25	H51	1.082019

Total SCF energy

	Value	Units
Total Energy	-1079.73071604	Eh
Nuclear Repulsion	2168.03566576	Eh
Electronic Energy	-3247.76638179	Eh
One Electron Energy	-5774.61228994	Eh
Two Electron Energy	2526.84590814	Eh
Potential Energy	-2154.64070675	Eh
Kinetic Energy	1074.90999072	Eh
Virial Ratio	2.00448477
Dispersion correction	-0.026028280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.67925	-19.44856	0.23069
y	16.87512	-16.86331	0.01181
z	-3.48701	3.92405	0.43704
μ [Debye]			1.25647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73071604	Eh
Final Single Point Energy	-1079.75674432
Nuclear Repulsion	2168.03566576	Eh
Dispersion correction	-0.026028280	Eh

Report data

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