pyributicarb_CONF15_gas

Title:	pyributicarb_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434493
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_CONF15_gas
S	-2.481825	0.980261	-1.220518
O	-0.675970	0.345887	0.599187
O	0.533750	-5.143611	0.346891
N	-2.000976	-1.325018	-0.000790
N	-0.702960	-3.226144	0.235658
C	2.532530	3.438967	-1.507613
C	1.429313	3.121583	-0.504458
C	3.782329	3.917963	-0.758096
C	2.044033	4.543006	-2.455028
C	2.918815	2.222561	-2.349255
C	0.843375	1.865443	-0.416053
C	0.966027	4.114380	0.361361
C	-0.165980	1.624800	0.500174
C	-0.039361	3.860336	1.277072
C	-0.622046	2.603966	1.355504
C	-1.703778	-0.020152	-0.178155
C	-1.242476	-2.177967	0.840812
C	-3.005259	-1.937261	-0.854513
C	-1.133720	-1.951215	2.199489
C	-0.388524	-2.863226	2.939764
C	-0.011220	-4.087381	0.947891
C	0.191039	-3.950204	2.324655
C	0.330951	-5.290091	-1.045504
H	4.584928	4.146144	-1.462334
H	3.593386	4.820321	-0.175846
H	4.146339	3.152392	-0.071669
H	1.149916	4.229231	-2.995006
H	1.800352	5.462611	-1.922140
H	2.814677	4.784911	-3.189835
H	3.710369	2.495710	-3.048482
H	3.297487	1.402488	-1.736482
H	2.080862	1.848782	-2.939956
H	1.155189	1.054463	-1.059121
H	1.395872	5.107407	0.323883
H	-0.379026	4.649272	1.934912
H	-1.415975	2.394703	2.059533
H	-2.702710	-1.916134	-1.900573
H	-3.947256	-1.400906	-0.761724
H	-3.143613	-2.968285	-0.544158
H	-1.609980	-1.104262	2.669119
H	-0.272653	-2.722034	4.006142
H	0.771916	-4.678963	2.871482
H	0.856242	-6.199408	-1.327171
H	0.735273	-4.447133	-1.607965
H	-0.726605	-5.390674	-1.295697

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	1.640946
O2	C16	1.339640
O2	C13	1.380403
O3	C23	1.414690
O3	C21	1.331847
N4	C16	1.349985
N4	C17	1.418146
N4	C18	1.453365
N5	C17	1.325128
N5	C21	1.314347
C6	C9	1.534642
C6	C8	1.534018
C6	C10	1.528797
C6	C7	1.524513
C7	C11	1.388894
C7	C12	1.396396
C8	H26	1.090772
C8	H24	1.091871
C8	H25	1.090396
C9	H29	1.091949
C9	H28	1.090423
C9	H27	1.090631
C10	H30	1.090911
C10	H31	1.091514
C10	H32	1.091239
C11	H33	1.080950
C11	C13	1.384261
C12	H34	1.082716
C12	C14	1.383427
C13	C15	1.377807
C14	C15	1.387133
C14	H35	1.081918
C15	H36	1.081560
C17	C19	1.381755
C18	H38	1.087954
C18	H37	1.089139
C18	H39	1.085575
C19	C20	1.391074
C19	H40	1.079215
C20	H41	1.081907
C20	C22	1.376871
C21	C22	1.398287
C22	H42	1.080522
C23	H43	1.087255
C23	H44	1.091062
C23	H45	1.091393

Total SCF energy

	Value	Units
Total Energy	-1357.39678766	Eh
Nuclear Repulsion	2054.11773426	Eh
Electronic Energy	-3411.51452192	Eh
One Electron Energy	-5935.38754964	Eh
Two Electron Energy	2523.87302772	Eh
Potential Energy	-2709.94479086	Eh
Kinetic Energy	1352.54800320	Eh
Virial Ratio	2.00358493
Dispersion correction	-0.021258581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.14918	-17.52837	0.62080
y	12.79346	-13.53282	-0.73936
z	-11.31938	11.94261	0.62323
μ [Debye]			2.92082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39678766	Eh
Final Single Point Energy	-1357.41804624
Nuclear Repulsion	2054.11773426	Eh
Dispersion correction	-0.021258581	Eh

Report data

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