Resmethrin_RR_CONF707_gas

Title:	Resmethrin_RR_CONF707_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462835
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_CONF707_gas
O	1.077410	-0.713692	-1.636041
O	1.108126	1.381707	-0.849949
O	-2.551687	-1.979166	0.617027
C	3.743425	0.340808	0.520577
C	4.066040	1.222727	-0.637445
C	3.105262	0.067928	-0.833118
C	4.763446	-0.679591	0.967491
C	2.919451	0.895218	1.656922
C	5.398551	1.210837	-1.295008
C	1.675814	0.345289	-1.087458
C	5.614731	1.416331	-2.594971
C	6.999259	1.414423	-3.168912
C	4.515099	1.667326	-3.580818
C	-0.318893	-0.610237	-1.933941
C	-1.177096	-0.904146	-0.755493
C	-1.471508	-0.063601	0.366688
C	-1.865282	-2.049025	-0.535989
C	-2.308779	-0.767795	1.162330
C	-3.006627	-0.438370	2.432665
C	-4.496381	-0.276197	2.243237
C	-5.362608	-1.339835	2.465216
C	-5.021587	0.936468	1.808802
C	-6.727574	-1.194413	2.263640
C	-6.384644	1.086715	1.608649
C	-7.242545	0.019950	1.836412
H	3.571756	2.191111	-0.611383
H	3.494855	-0.799556	-1.353298
H	5.327150	-1.098602	0.134015
H	4.275716	-1.506171	1.486497
H	5.479163	-0.232053	1.660456
H	2.335236	0.107946	2.136648
H	2.232562	1.674887	1.338178
H	3.579787	1.323066	2.413460
H	6.258420	1.051225	-0.650358
H	7.757114	1.213741	-2.412565
H	7.097998	0.659603	-3.953070
H	7.233843	2.375828	-3.632658
H	4.506706	0.897174	-4.356405
H	3.528933	1.693437	-3.122874
H	4.668791	2.620058	-4.093584
H	-0.491312	-1.348041	-2.717271
H	-0.545333	0.375681	-2.343014
H	-1.102920	0.933096	0.542060
H	-1.954765	-2.963861	-1.099891
H	-2.574734	0.486332	2.819559
H	-2.808479	-1.209464	3.182793
H	-4.966795	-2.291508	2.798912
H	-4.355488	1.771102	1.622931
H	-7.389911	-2.031732	2.441478
H	-6.778237	2.038152	1.274965
H	-8.307394	0.135825	1.682616

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	1.431471
O1	C10	1.334343
O2	C10	1.205339
O3	C18	1.350474
O3	C17	1.343681
C4	C8	1.509167
C4	C7	1.510427
C4	C6	1.521251
C4	C5	1.490931
C5	C9	1.485973
C5	H26	1.087549
C5	C6	1.514907
C6	C10	1.478154
C6	H27	1.083927
C7	H29	1.091092
C7	H30	1.092127
C7	H28	1.089961
C8	H31	1.091440
C8	H33	1.091534
C8	H32	1.086875
C9	H34	1.086473
C9	C11	1.333741
C11	C12	1.498776
C11	C13	1.498026
C12	H35	1.089348
C12	H37	1.092881
C12	H36	1.092889
C13	H39	1.087620
C13	H40	1.092817
C13	H38	1.093042
C14	H42	1.091169
C14	C15	1.487157
C14	H41	1.089811
C15	C17	1.353710
C15	C16	1.432649
C16	H43	1.077041
C16	C18	1.352759
C17	H44	1.078387
C18	C19	1.486359
C19	C20	1.510480
C19	H45	1.091463
C19	H46	1.093865
C20	C22	1.391090
C20	C21	1.389586
C21	H47	1.083375
C21	C23	1.387412
C22	H48	1.083905
C22	C24	1.385843
C23	H49	1.082321
C23	C25	1.386505
C24	H50	1.082355
C24	C25	1.387753
C25	H51	1.082120

Total SCF energy

	Value	Units
Total Energy	-1079.73257671	Eh
Nuclear Repulsion	2053.65166134	Eh
Electronic Energy	-3133.38423804	Eh
One Electron Energy	-5545.70982521	Eh
Two Electron Energy	2412.32558717	Eh
Potential Energy	-2154.63637960	Eh
Kinetic Energy	1074.90380289	Eh
Virial Ratio	2.00449228
Dispersion correction	-0.022721391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.68189	-28.33862	0.34327
y	6.48128	-6.85163	-0.37036
z	-4.55596	4.38603	-0.16993
μ [Debye]			1.35426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73257671	Eh
Final Single Point Energy	-1079.7552981
Nuclear Repulsion	2053.65166134	Eh
Dispersion correction	-0.022721391	Eh

Report data

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