pyributicarb_CONF100_gas

Title:	pyributicarb_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378981
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_CONF100_gas
S	2.817343	-1.362457	0.489140
O	0.601025	-0.221980	-0.388706
O	-0.626464	4.054449	0.361973
N	2.449344	0.859795	-0.912495
N	0.908664	2.502205	-0.306294
C	-2.980132	-3.452710	0.293034
C	-2.002315	-2.436652	0.873944
C	-3.927157	-4.015898	1.352844
C	-2.191212	-4.618561	-0.316717
C	-3.827649	-2.780736	-0.795284
C	-1.088698	-1.807434	0.026186
C	-1.965523	-2.105500	2.223209
C	-0.193221	-0.881036	0.516872
C	-1.053704	-1.174650	2.708187
C	-0.160085	-0.547746	1.862271
C	1.933399	-0.206721	-0.264446
C	1.632578	1.960304	-1.274746
C	3.888337	0.968755	-1.068339
C	1.643942	2.437048	-2.571251
C	0.851556	3.547762	-2.851480
C	0.136755	3.525814	-0.590633
C	0.078534	4.110424	-1.862531
C	-0.631062	3.426829	1.631972
H	-4.613231	-4.728569	0.892863
H	-3.391465	-4.546686	2.141570
H	-4.533176	-3.236077	1.817281
H	-1.577561	-5.114170	0.436618
H	-2.871344	-5.361199	-0.739296
H	-1.526428	-4.290597	-1.116291
H	-4.534506	-3.494537	-1.223447
H	-4.399188	-1.945396	-0.388291
H	-3.218898	-2.395223	-1.613594
H	-1.068380	-2.030438	-1.033130
H	-2.649105	-2.568400	2.920395
H	-1.044487	-0.936345	3.763680
H	0.548355	0.180840	2.232607
H	4.110423	1.857663	-1.652781
H	4.289693	0.092072	-1.574419
H	4.378185	1.049616	-0.097403
H	2.230442	1.953461	-3.339632
H	0.829166	3.956376	-3.853133
H	-0.559026	4.963308	-2.045871
H	-0.958935	2.387342	1.570556
H	-1.333784	3.993001	2.238688
H	0.353919	3.449730	2.101099

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	1.638589
O2	C16	1.338243
O2	C13	1.373045
O3	C23	1.416625
O3	C21	1.330194
N4	C16	1.350416
N4	C18	1.451503
N4	C17	1.417552
N5	C17	1.324993
N5	C21	1.313190
C6	C8	1.528802
C6	C10	1.534363
C6	C9	1.534079
C6	C7	1.525109
C7	C11	1.396175
C7	C12	1.389795
C8	H25	1.091233
C8	H26	1.091367
C8	H24	1.090954
C9	H28	1.092091
C9	H29	1.090329
C9	H27	1.090738
C10	H30	1.092008
C10	H31	1.090914
C10	H32	1.090334
C11	H33	1.082725
C11	C13	1.378719
C12	H34	1.080569
C12	C14	1.390359
C13	C15	1.386463
C14	H35	1.082100
C14	C15	1.380991
C15	H36	1.081607
C17	C19	1.381427
C18	H37	1.086762
C18	H38	1.088934
C18	H39	1.090507
C19	H40	1.080855
C19	C20	1.392871
C20	H41	1.082024
C20	C22	1.375562
C21	C22	1.401029
C22	H42	1.080513
C23	H45	1.091234
C23	H43	1.091699
C23	H44	1.087416

Total SCF energy

	Value	Units
Total Energy	-1357.39431208	Eh
Nuclear Repulsion	2088.19524952	Eh
Electronic Energy	-3445.58956160	Eh
One Electron Energy	-6003.52742698	Eh
Two Electron Energy	2557.93786538	Eh
Potential Energy	-2709.93613318	Eh
Kinetic Energy	1352.54182110	Eh
Virial Ratio	2.00358768
Dispersion correction	-0.022309634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.07519	19.51612	-0.55907
y	-15.56164	16.56097	0.99933
z	1.43114	-2.09606	-0.66492
μ [Debye]			3.36569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39431208	Eh
Final Single Point Energy	-1357.41662171
Nuclear Repulsion	2088.19524952	Eh
Dispersion correction	-0.022309634	Eh

Report data

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