pyributicarb_CONF103_gas

Title:	pyributicarb_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434505
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_CONF103_gas
S	-2.557632	1.378042	-0.432718
O	-0.423269	-0.171313	-0.280970
O	0.540801	-3.043555	3.101316
N	-2.340123	-1.233027	-0.019782
N	-0.888953	-2.186639	1.540517
C	2.930514	2.843450	-2.243916
C	2.066002	2.369217	-1.081014
C	4.409845	2.666260	-1.878329
C	2.641417	4.324788	-2.518250
C	2.657695	2.059531	-3.527591
C	1.161618	1.320072	-1.204834
C	2.163753	2.997306	0.160850
C	0.395300	0.923346	-0.123789
C	1.389973	2.592704	1.235580
C	0.493304	1.544879	1.105568
C	-1.752292	-0.033572	-0.219289
C	-1.598626	-2.353016	0.434157
C	-3.787529	-1.331928	-0.082026
C	-1.673150	-3.553147	-0.245771
C	-0.967783	-4.632844	0.280221
C	-0.200309	-3.202499	2.007881
C	-0.212447	-4.473256	1.418293
C	0.614455	-1.748484	3.668240
H	4.683925	3.235091	-0.989198
H	4.643533	1.618525	-1.684293
H	5.049660	3.006941	-2.694997
H	2.866183	4.954587	-1.657077
H	3.247674	4.683849	-3.352409
H	1.592291	4.479003	-2.773548
H	3.292728	2.435650	-4.330953
H	2.876406	0.996273	-3.414871
H	1.622672	2.161719	-3.857942
H	1.033840	0.795033	-2.140852
H	2.854339	3.819569	0.298722
H	1.483283	3.100663	2.186311
H	-0.120441	1.220598	1.935339
H	-4.159433	-0.972655	-1.039708
H	-4.250357	-0.734438	0.703597
H	-4.072500	-2.372155	0.049753
H	-2.245213	-3.642693	-1.158184
H	-0.999625	-5.592788	-0.217735
H	0.358332	-5.283227	1.849401
H	-0.363650	-1.384599	3.983816
H	1.041878	-1.025767	2.971479
H	1.262870	-1.841834	4.535214

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	1.639140
O2	C16	1.337565
O2	C13	1.375878
O3	C23	1.415640
O3	C21	1.330454
N4	C18	1.452116
N4	C16	1.350570
N4	C17	1.417834
N5	C17	1.324896
N5	C21	1.313252
C6	C8	1.534102
C6	C9	1.534014
C6	C10	1.528653
C6	C7	1.524670
C7	C11	1.390664
C7	C12	1.395090
C8	H26	1.091959
C8	H24	1.090524
C8	H25	1.090875
C9	H27	1.090314
C9	H29	1.090699
C9	H28	1.091922
C10	H30	1.090928
C10	H31	1.091356
C10	H32	1.091259
C11	H33	1.080797
C11	C13	1.383218
C12	H34	1.082605
C12	C14	1.384732
C13	C15	1.381024
C14	H35	1.081951
C14	C15	1.385228
C15	H36	1.081832
C17	C19	1.381365
C18	H38	1.090141
C18	H37	1.088368
C18	H39	1.086576
C19	C20	1.392823
C19	H40	1.080635
C20	H41	1.081881
C20	C22	1.375212
C21	C22	1.400923
C22	H42	1.080600
C23	H45	1.086646
C23	H44	1.091094
C23	H43	1.090271

Total SCF energy

	Value	Units
Total Energy	-1357.39465013	Eh
Nuclear Repulsion	2079.52642787	Eh
Electronic Energy	-3436.92107801	Eh
One Electron Energy	-5986.24994847	Eh
Two Electron Energy	2549.32887047	Eh
Potential Energy	-2709.94838793	Eh
Kinetic Energy	1352.55373780	Eh
Virial Ratio	2.00357909
Dispersion correction	-0.022061032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.82603	-18.34755	0.47847
y	13.55719	-14.71519	-1.15801
z	-10.55960	10.67823	0.11863
μ [Debye]			3.19903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39465013	Eh
Final Single Point Energy	-1357.41671116
Nuclear Repulsion	2079.52642787	Eh
Dispersion correction	-0.022061032	Eh

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