pyributicarb_CONF78_gas

Title:	pyributicarb_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434478
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_CONF78_gas
S	-2.691229	1.304344	-1.044578
O	-1.117245	0.401147	0.875281
O	1.608244	-3.184865	0.500301
N	-2.489853	-1.109923	0.035609
N	-0.439125	-2.193252	0.289745
C	2.525771	2.534374	-1.684169
C	1.564151	2.472979	-0.502505
C	3.971044	2.555780	-1.171469
C	2.243157	3.810354	-2.487997
C	2.369319	1.337494	-2.621264
C	0.629814	1.457313	-0.360139
C	1.595638	3.469935	0.476162
C	-0.245512	1.452457	0.715716
C	0.724947	3.449220	1.549714
C	-0.215064	2.435673	1.679716
C	-2.068771	0.171173	-0.037029
C	-1.704810	-2.102984	0.672968
C	-3.645343	-1.519901	-0.742517
C	-2.274061	-2.940335	1.612737
C	-1.462306	-3.926556	2.167462
C	0.325891	-3.103591	0.846998
C	-0.141546	-4.021547	1.796042
C	2.115358	-2.217033	-0.398946
H	4.672364	2.595148	-2.007524
H	4.171168	3.420856	-0.538822
H	4.195311	1.662159	-0.586829
H	2.379018	4.710149	-1.887302
H	2.916932	3.882221	-3.344468
H	1.219018	3.817170	-2.863148
H	3.075623	1.422526	-3.448454
H	2.575346	0.391182	-2.116447
H	1.369200	1.281629	-3.053829
H	0.557643	0.656052	-1.082402
H	2.309912	4.279916	0.400311
H	0.769518	4.234069	2.293002
H	-0.908125	2.411295	2.509434
H	-3.445033	-1.431325	-1.810583
H	-4.506330	-0.896378	-0.510159
H	-3.875350	-2.555860	-0.509542
H	-3.304113	-2.821532	1.916992
H	-1.866750	-4.606100	2.905796
H	0.522233	-4.764269	2.214696
H	3.169159	-2.453354	-0.524075
H	2.014441	-1.204357	-0.003727
H	1.617096	-2.259279	-1.368576

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	1.639111
O2	C13	1.375003
O2	C16	1.338133
O3	C23	1.415100
O3	C21	1.330877
N4	C16	1.350479
N4	C17	1.417282
N4	C18	1.452143
N5	C17	1.325506
N5	C21	1.313201
C6	C8	1.533667
C6	C9	1.534319
C6	C10	1.528118
C6	C7	1.524733
C7	C12	1.397391
C7	C11	1.387383
C8	H25	1.090251
C8	H24	1.091965
C8	H26	1.091173
C9	H27	1.090378
C9	H29	1.090709
C9	H28	1.092099
C10	H30	1.091027
C10	H31	1.092151
C10	H32	1.091087
C11	H33	1.081153
C11	C13	1.386969
C12	C14	1.382406
C12	H34	1.082594
C13	C15	1.377293
C14	H35	1.081874
C14	C15	1.388452
C15	H36	1.081369
C17	C19	1.381437
C18	H37	1.090291
C18	H39	1.086458
C18	H38	1.088150
C19	C20	1.392587
C19	H40	1.080598
C20	C22	1.375276
C20	H41	1.081893
C21	C22	1.400652
C22	H42	1.080514
C23	H44	1.091739
C23	H43	1.087199
C23	H45	1.090978

Total SCF energy

	Value	Units
Total Energy	-1357.39432417	Eh
Nuclear Repulsion	2123.09879375	Eh
Electronic Energy	-3480.49311792	Eh
One Electron Energy	-6073.27909106	Eh
Two Electron Energy	2592.78597314	Eh
Potential Energy	-2709.94877919	Eh
Kinetic Energy	1352.55445502	Eh
Virial Ratio	2.00357832
Dispersion correction	-0.023591170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.97778	-19.54171	0.43607
y	9.27742	-10.36228	-1.08486
z	-12.39060	12.85972	0.46912
μ [Debye]			3.20222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39432417	Eh
Final Single Point Energy	-1357.41791534
Nuclear Repulsion	2123.09879375	Eh
Dispersion correction	-0.023591170	Eh

Report data

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