pyributicarb_CONF35_gas

Title:	pyributicarb_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434486
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF35_gas
S	-2.406566	1.856299	0.754936
O	-1.317089	-0.041793	-0.726709
O	1.628334	-3.103527	0.801861
N	-2.349399	-0.775799	1.080679
N	-0.361536	-1.990635	0.946526
C	2.670970	2.788679	-0.306508
C	1.596747	2.140486	-1.173014
C	3.352205	1.729317	0.569528
C	2.002499	3.841228	0.588448
C	3.752904	3.473941	-1.141287
C	0.617165	1.360480	-0.564395
C	1.524104	2.317782	-2.552295
C	-0.401084	0.796566	-1.310445
C	0.501823	1.740957	-3.292361
C	-0.477096	0.978729	-2.678881
C	-1.992308	0.317548	0.372210
C	-1.685762	-2.015422	0.900263
C	-3.267956	-0.625696	2.195497
C	-2.416962	-3.175130	0.728925
C	-1.707244	-4.367428	0.611366
C	0.298339	-3.116436	0.796129
C	-0.332115	-4.357493	0.639101
C	2.279129	-1.847565	0.871464
H	3.811134	0.949481	-0.040645
H	4.137888	2.185845	1.174423
H	2.656266	1.249793	1.258741
H	1.228300	3.404961	1.220725
H	2.738878	4.316711	1.240212
H	1.530831	4.620269	-0.011681
H	4.512226	3.899695	-0.483677
H	4.255746	2.774716	-1.811923
H	3.353539	4.293245	-1.740804
H	0.636021	1.189666	0.504151
H	2.265282	2.910007	-3.069558
H	0.465097	1.893878	-4.362868
H	-1.280447	0.528648	-3.246064
H	-3.487386	-1.608256	2.604325
H	-4.193169	-0.153218	1.870216
H	-2.830591	-0.004385	2.977886
H	-3.495910	-3.152929	0.671324
H	-2.238424	-5.300687	0.478644
H	0.251861	-5.260898	0.537240
H	3.343729	-2.061984	0.817784
H	2.062675	-1.327195	1.805952
H	1.996369	-1.196620	0.042425

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.638854
O2	C16	1.338906
O2	C13	1.372100
O3	C23	1.416269
O3	C21	1.330070
N4	C18	1.452273
N4	C17	1.417614
N4	C16	1.350870
N5	C17	1.325266
N5	C21	1.313576
C6	C9	1.534816
C6	C10	1.528732
C6	C8	1.534199
C6	C7	1.524776
C7	C11	1.392267
C7	C12	1.392525
C8	H24	1.091362
C8	H26	1.090545
C8	H25	1.091611
C9	H28	1.092307
C9	H29	1.090656
C9	H27	1.090636
C10	H30	1.091003
C10	H31	1.091567
C10	H32	1.090950
C11	H33	1.082277
C11	C13	1.382541
C12	H34	1.080572
C12	C14	1.387618
C13	C15	1.382598
C14	H35	1.081998
C14	C15	1.384063
C15	H36	1.081500
C17	C19	1.381641
C18	H39	1.090618
C18	H38	1.088606
C18	H37	1.086607
C19	C20	1.392514
C19	H40	1.080713
C20	C22	1.375445
C20	H41	1.082007
C21	C22	1.400840
C22	H42	1.080530
C23	H44	1.091286
C23	H43	1.087304
C23	H45	1.091324

Total SCF energy

	Value	Units
Total Energy	-1357.39375454	Eh
Nuclear Repulsion	2133.22452144	Eh
Electronic Energy	-3490.61827598	Eh
One Electron Energy	-6093.49095082	Eh
Two Electron Energy	2602.87267484	Eh
Potential Energy	-2709.93721170	Eh
Kinetic Energy	1352.54345717	Eh
Virial Ratio	2.00358606
Dispersion correction	-0.024129556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.21137	-20.85443	0.35694
y	12.62958	-13.86769	-1.23811
z	2.32348	-2.18584	0.13765
μ [Debye]			3.29384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39375454	Eh
Final Single Point Energy	-1357.41788409
Nuclear Repulsion	2133.22452144	Eh
Dispersion correction	-0.024129556	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License