Resmethrin_RR_CONF1129_gas

Title:	Resmethrin_RR_CONF1129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409649
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_CONF1129_gas
O	1.167255	-1.038640	0.118049
O	3.224616	-1.911699	0.092275
O	-2.924280	-1.990177	1.356026
C	3.709693	0.592165	-1.791371
C	4.330805	0.801542	-0.451844
C	2.881128	0.375267	-0.535274
C	3.320394	1.798365	-2.613147
C	4.158142	-0.581882	-2.626604
C	4.694560	2.155144	0.041116
C	2.486130	-0.976772	-0.083674
C	4.629472	2.560465	1.309757
C	5.043510	3.944629	1.707563
C	4.150005	1.687837	2.428914
C	0.638395	-2.283070	0.581763
C	-0.839525	-2.158650	0.614753
C	-1.728771	-2.062855	-0.501824
C	-1.632217	-2.106434	1.709442
C	-2.978282	-1.961734	0.008104
C	-4.312561	-1.789231	-0.621325
C	-4.901012	-0.420818	-0.367562
C	-6.048476	-0.263772	0.397568
C	-4.286818	0.710692	-0.895885
C	-6.578482	0.998507	0.629279
C	-4.812874	1.971197	-0.668692
C	-5.962466	2.118924	0.095934
H	4.996229	-0.000021	-0.139252
H	2.140162	1.142466	-0.341024
H	2.977775	2.629577	-1.996884
H	2.514963	1.545602	-3.304542
H	4.165707	2.152018	-3.207357
H	3.360612	-0.916449	-3.292977
H	4.472188	-1.431483	-2.025021
H	5.003738	-0.285877	-3.250501
H	5.070879	2.854038	-0.700754
H	4.218418	4.479058	2.185102
H	5.858395	3.917471	2.435081
H	5.375804	4.534524	0.854174
H	3.910810	0.676310	2.108325
H	4.908207	1.617569	3.212696
H	3.259029	2.112601	2.898645
H	1.033657	-2.513793	1.574524
H	0.949017	-3.091907	-0.083841
H	-1.462300	-2.065500	-1.546663
H	-1.417777	-2.144382	2.765428
H	-5.000814	-2.560437	-0.264373
H	-4.198344	-1.953439	-1.695154
H	-6.533411	-1.135889	0.819736
H	-3.381897	0.602614	-1.482555
H	-7.472996	1.104374	1.229099
H	-4.324340	2.841582	-1.087091
H	-6.373561	3.103735	0.274689

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	1.429451
O1	C10	1.335646
O2	C10	1.204329
O3	C17	1.344561
O3	C18	1.349303
C4	C6	1.520311
C4	C8	1.509009
C4	C5	1.491292
C4	C7	1.510559
C5	C6	1.513352
C5	H26	1.087661
C5	C9	1.485788
C6	H27	1.084139
C6	C10	1.479181
C7	H30	1.092113
C7	H28	1.089991
C7	H29	1.091162
C8	H33	1.091741
C8	H32	1.087359
C8	H31	1.091807
C9	C11	1.333406
C9	H34	1.086481
C11	C12	1.498528
C11	C13	1.497959
C12	H35	1.092902
C12	H36	1.092729
C12	H37	1.089343
C13	H39	1.092759
C13	H40	1.093119
C13	H38	1.087740
C14	C15	1.483515
C14	H41	1.093179
C14	H42	1.092580
C15	C17	1.352565
C15	C16	1.430622
C16	H43	1.078287
C16	C18	1.353340
C17	H44	1.078207
C18	C19	1.485341
C19	C20	1.511034
C19	H46	1.092300
C19	H45	1.093556
C20	C22	1.391644
C20	C21	1.388078
C21	H47	1.083502
C21	C23	1.388504
C22	H48	1.083856
C22	C24	1.384639
C23	H49	1.082196
C23	C25	1.385376
C24	H50	1.082263
C24	C25	1.388538
C25	H51	1.082038

Total SCF energy

	Value	Units
Total Energy	-1079.73209788	Eh
Nuclear Repulsion	2040.21001605	Eh
Electronic Energy	-3119.94211392	Eh
One Electron Energy	-5518.56994037	Eh
Two Electron Energy	2398.62782645	Eh
Potential Energy	-2154.64033415	Eh
Kinetic Energy	1074.90823627	Eh
Virial Ratio	2.00448770
Dispersion correction	-0.021800571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.64224	-23.09950	-0.45726
y	16.10021	-15.56708	0.53313
z	-3.88398	3.73789	-0.14609
μ [Debye]			1.82347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73209788	Eh
Final Single Point Energy	-1079.75389845
Nuclear Repulsion	2040.21001605	Eh
Dispersion correction	-0.021800571	Eh

Report data

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