Resmethrin_RR_CONF740_gas

Title:	Resmethrin_RR_CONF740_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416342
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_CONF740_gas
O	1.585427	-1.834438	-0.161988
O	1.783212	-0.013173	1.123952
O	-2.875414	-1.850773	-0.358247
C	4.491664	0.257982	-0.433205
C	3.478561	1.225218	-0.965112
C	3.113923	-0.232411	-0.849378
C	5.630553	-0.157724	-1.332535
C	4.879137	0.329714	1.023302
C	3.602825	1.854479	-2.305113
C	2.103563	-0.645669	0.149655
C	4.314741	2.952756	-2.561144
C	4.370375	3.550327	-3.934502
C	5.099885	3.681074	-1.513120
C	0.582208	-2.372819	0.706794
C	-0.780359	-1.878011	0.375298
C	-1.339739	-0.579235	0.602972
C	-1.766560	-2.595398	-0.212195
C	-2.608458	-0.622195	0.135331
C	-3.705605	0.380385	0.101802
C	-4.829894	0.041550	1.051046
C	-5.948987	-0.655171	0.611831
C	-4.747631	0.398442	2.392660
C	-6.967574	-0.986676	1.493478
C	-5.764399	0.072197	3.275944
C	-6.879060	-0.622543	2.828178
H	3.013901	1.845232	-0.202575
H	3.094987	-0.805801	-1.770172
H	6.435562	0.578949	-1.292211
H	5.328684	-0.249572	-2.374909
H	6.040624	-1.117652	-1.014030
H	5.178228	-0.651028	1.398466
H	4.078310	0.701323	1.657382
H	5.735435	0.997416	1.140445
H	3.058297	1.388966	-3.121611
H	3.786747	2.977600	-4.654199
H	3.989087	4.574531	-3.933304
H	5.399259	3.602135	-4.299179
H	4.726481	4.700605	-1.386798
H	5.066875	3.190834	-0.542016
H	6.148516	3.771137	-1.807295
H	0.832590	-2.160420	1.747264
H	0.634884	-3.451405	0.559879
H	-0.849434	0.265899	1.056227
H	-1.815814	-3.614060	-0.562629
H	-4.094637	0.474321	-0.916125
H	-3.277441	1.350747	0.358925
H	-6.025462	-0.942087	-0.429970
H	-3.877223	0.936281	2.750062
H	-7.832880	-1.529313	1.135727
H	-5.687556	0.362191	4.315755
H	-7.674648	-0.876552	3.516111

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	1.432161
O1	C10	1.333701
O2	C10	1.204961
O3	C17	1.343635
O3	C18	1.350662
C4	C5	1.498282
C4	C8	1.508872
C4	C7	1.509528
C4	C6	1.520479
C5	C9	1.485602
C5	H26	1.087101
C5	C6	1.506996
C6	H27	1.084895
C6	C10	1.479756
C7	H28	1.091949
C7	H30	1.091359
C7	H29	1.089084
C8	H33	1.092151
C8	H31	1.091814
C8	H32	1.086957
C9	C11	1.333637
C9	H34	1.086224
C11	C12	1.498766
C11	C13	1.498417
C12	H37	1.092829
C12	H35	1.089312
C12	H36	1.092875
C13	H39	1.088333
C13	H40	1.092830
C13	H38	1.093083
C14	H42	1.089819
C14	H41	1.091046
C14	C15	1.487049
C15	C17	1.353656
C15	C16	1.432327
C16	H43	1.077075
C16	C18	1.352842
C17	H44	1.078379
C18	C19	1.486614
C19	H46	1.091347
C19	H45	1.093776
C19	C20	1.509933
C20	C21	1.389496
C20	C22	1.390707
C21	C23	1.387342
C21	H47	1.083291
C22	H48	1.083798
C22	C24	1.385801
C23	H49	1.082218
C23	C25	1.386309
C24	H50	1.082224
C24	C25	1.387670
C25	H51	1.082004

Total SCF energy

	Value	Units
Total Energy	-1079.73258616	Eh
Nuclear Repulsion	2035.02133593	Eh
Electronic Energy	-3114.75392210	Eh
One Electron Energy	-5508.46389295	Eh
Two Electron Energy	2393.70997085	Eh
Potential Energy	-2154.64044383	Eh
Kinetic Energy	1074.90785767	Eh
Virial Ratio	2.00448850
Dispersion correction	-0.022462705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.80599	-29.41383	0.39216
y	15.39573	-15.42450	-0.02876
z	-8.74888	8.32593	-0.42295
μ [Debye]			1.46789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73258616	Eh
Final Single Point Energy	-1079.75504887
Nuclear Repulsion	2035.02133593	Eh
Dispersion correction	-0.022462705	Eh

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