Resmethrin_RS_CONF75_gas

Title:	Resmethrin_RS_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444985
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_RS_CONF75_gas
O	2.157500	2.005141	-0.293909
O	2.209080	0.551483	1.403755
O	-2.019921	1.014569	-1.368104
C	4.961922	-0.361645	0.355188
C	4.003690	-1.017085	-0.580382
C	3.896102	0.485897	-0.300787
C	4.936604	-0.672747	1.832114
C	6.361810	-0.122477	-0.164286
C	2.954428	-1.962145	-0.125655
C	2.690272	0.986694	0.391115
C	1.803571	-2.176539	-0.763739
C	0.796987	-3.159267	-0.248767
C	1.404628	-1.449413	-2.010641
C	0.920267	2.543242	0.179802
C	-0.252130	1.719225	-0.223985
C	-0.774354	0.540139	0.399527
C	-1.056025	1.947958	-1.289274
C	-1.845840	0.160959	-0.334602
C	-2.831796	-0.942403	-0.189620
C	-4.193483	-0.447872	0.236565
C	-5.115364	-0.002373	-0.704202
C	-4.535828	-0.400141	1.582946
C	-6.353748	0.478845	-0.307337
C	-5.774141	0.077676	1.983504
C	-6.687575	0.519676	1.038199
H	4.397420	-1.226365	-1.571922
H	4.233982	1.129123	-1.105464
H	5.566723	-1.542476	2.029196
H	5.345075	0.162886	2.402599
H	3.943470	-0.875640	2.218647
H	6.371246	0.094421	-1.233460
H	6.830904	0.719067	0.348553
H	6.986775	-1.002320	-0.001071
H	3.152946	-2.519500	0.783782
H	1.134453	-3.654514	0.660643
H	0.576779	-3.929509	-0.992155
H	-0.149537	-2.658109	-0.028537
H	1.210718	-2.151208	-2.825878
H	2.154600	-0.738548	-2.350751
H	0.477934	-0.894071	-1.844841
H	0.858120	3.531911	-0.274260
H	0.950264	2.671736	1.263025
H	-0.387657	0.048070	1.276034
H	-1.058771	2.714569	-2.047769
H	-2.441451	-1.643155	0.550401
H	-2.913591	-1.498047	-1.128536
H	-4.863198	-0.031024	-1.757240
H	-3.825327	-0.739378	2.327496
H	-7.060942	0.821005	-1.051574
H	-6.025985	0.103438	3.035664
H	-7.655261	0.891436	1.348254

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	1.429930
O1	C10	1.338035
O2	C10	1.202661
O3	C18	1.351695
O3	C17	1.344070
C4	C7	1.509548
C4	C8	1.512197
C4	C6	1.511490
C4	C5	1.491007
C5	C9	1.483532
C5	H26	1.087186
C5	C6	1.532548
C6	H27	1.084162
C6	C10	1.477685
C7	H29	1.091139
C7	H30	1.084845
C7	H28	1.091934
C8	H32	1.091444
C8	H31	1.090994
C8	H33	1.091487
C9	H34	1.084956
C9	C11	1.333262
C11	C13	1.497542
C11	C12	1.498053
C12	H36	1.092882
C12	H37	1.093420
C12	H35	1.089119
C13	H39	1.087870
C13	H38	1.093036
C13	H40	1.093003
C14	H41	1.089725
C14	H42	1.091230
C14	C15	1.488813
C15	C16	1.432386
C15	C17	1.354033
C16	H43	1.077001
C16	C18	1.353072
C17	H44	1.078432
C18	C19	1.486787
C19	H45	1.091354
C19	C20	1.510095
C19	H46	1.094072
C20	C22	1.390043
C20	C21	1.390459
C21	H47	1.083189
C21	C23	1.386603
C22	H48	1.083627
C22	C24	1.386425
C23	H49	1.082167
C23	C25	1.386930
C24	H50	1.082187
C24	C25	1.386841
C25	H51	1.082015

Total SCF energy

	Value	Units
Total Energy	-1079.72869023	Eh
Nuclear Repulsion	2163.38662347	Eh
Electronic Energy	-3243.11531370	Eh
One Electron Energy	-5765.27118499	Eh
Two Electron Energy	2522.15587128	Eh
Potential Energy	-2154.64471852	Eh
Kinetic Energy	1074.91602829	Eh
Virial Ratio	2.00447724
Dispersion correction	-0.026637656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.80364	-16.72268	0.08096
y	-11.82260	11.92574	0.10314
z	-0.33415	-0.10555	-0.43971
μ [Debye]			1.16628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72869023	Eh
Final Single Point Energy	-1079.75532789
Nuclear Repulsion	2163.38662347	Eh
Dispersion correction	-0.026637656	Eh

Report data

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