pyributicarb_CONF114_gas

Title:	pyributicarb_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378975
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_CONF114_gas
S	1.968292	-1.768876	-1.608316
O	1.209468	-0.166081	0.351197
O	-1.451880	3.553990	-0.239534
N	2.134684	0.867439	-1.362481
N	0.346256	2.250761	-0.776135
C	-3.023353	-2.640607	0.853891
C	-1.560261	-2.389756	1.203287
C	-3.878717	-2.536109	2.122759
C	-3.161526	-4.046557	0.254919
C	-3.557820	-1.631969	-0.162915
C	-0.809437	-1.394766	0.591101
C	-0.925665	-3.181669	2.162915
C	0.519744	-1.207160	0.933198
C	0.401298	-2.982100	2.499121
C	1.144368	-1.986127	1.882236
C	1.750116	-0.325830	-0.861822
C	1.660665	2.086282	-0.813369
C	2.870547	0.910100	-2.613517
C	2.558852	3.048388	-0.395263
C	2.037643	4.250485	0.076544
C	-0.134069	3.378060	-0.303305
C	0.675790	4.434181	0.132944
C	-2.283551	2.487376	-0.654175
H	-4.930552	-2.712519	1.888820
H	-3.586969	-3.266120	2.877922
H	-3.795949	-1.545915	2.573013
H	-4.201583	-4.251005	-0.007686
H	-2.559189	-4.148829	-0.648396
H	-2.841342	-4.820288	0.953321
H	-4.607405	-1.841701	-0.373741
H	-3.501191	-0.607239	0.210373
H	-3.021720	-1.680265	-1.112082
H	-1.235833	-0.749935	-0.164989
H	-1.473942	-3.971016	2.661299
H	0.866605	-3.611744	3.245821
H	2.184503	-1.823184	2.128805
H	3.763883	0.290747	-2.555456
H	3.157350	1.939186	-2.814236
H	2.259517	0.542998	-3.438905
H	3.623517	2.865068	-0.422828
H	2.703408	5.034636	0.411671
H	0.233523	5.349256	0.499875
H	-2.131648	1.595191	-0.043402
H	-2.116655	2.220374	-1.698641
H	-3.304091	2.840659	-0.528980

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	1.639279
O2	C13	1.377784
O2	C16	1.337623
O3	C23	1.414662
O3	C21	1.331031
N4	C18	1.452035
N4	C16	1.349979
N4	C17	1.418378
N5	C21	1.313424
N5	C17	1.325183
C6	C7	1.525006
C6	C9	1.534456
C6	C8	1.533817
C6	C10	1.528692
C7	C11	1.388709
C7	C12	1.396683
C8	H25	1.090094
C8	H24	1.091881
C8	H26	1.090900
C9	H27	1.092007
C9	H28	1.090526
C9	H29	1.090387
C10	H30	1.090900
C10	H31	1.092073
C10	H32	1.091171
C11	C13	1.385261
C11	H33	1.081338
C12	H34	1.082619
C12	C14	1.383363
C13	C15	1.377541
C14	H35	1.081907
C14	C15	1.387322
C15	H36	1.081308
C17	C19	1.381014
C18	H38	1.086997
C18	H39	1.090590
C18	H37	1.088586
C19	H40	1.080684
C19	C20	1.392587
C20	H41	1.081871
C20	C22	1.375343
C21	C22	1.400563
C22	H42	1.080556
C23	H44	1.090896
C23	H45	1.087191
C23	H43	1.091839

Total SCF energy

	Value	Units
Total Energy	-1357.39475524	Eh
Nuclear Repulsion	2104.76334255	Eh
Electronic Energy	-3462.15809779	Eh
One Electron Energy	-6036.67280324	Eh
Two Electron Energy	2574.51470545	Eh
Potential Energy	-2709.94475418	Eh
Kinetic Energy	1352.54999894	Eh
Virial Ratio	2.00358194
Dispersion correction	-0.022812932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.08553	22.85452	-0.23101
y	-10.46615	11.66297	1.19682
z	3.02055	-2.71743	0.30312
μ [Debye]			3.19258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39475524	Eh
Final Single Point Energy	-1357.41756818
Nuclear Repulsion	2104.76334255	Eh
Dispersion correction	-0.022812932	Eh

Report data

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