pyributicarb_CONF108_gas

Title:	pyributicarb_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378980
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_CONF108_gas
S	1.846757	-1.727413	-1.618971
O	1.192833	-0.156449	0.406456
O	-1.408731	3.638274	-0.013368
N	2.072122	0.897665	-1.315921
N	0.339396	2.310516	-0.643858
C	-2.961923	-2.746715	0.514857
C	-1.590503	-2.431546	1.101753
C	-2.777644	-3.296354	-0.905996
C	-3.808667	-1.468117	0.465648
C	-3.719286	-3.786484	1.339960
C	-0.801594	-1.457174	0.495682
C	-1.068831	-3.087912	2.213267
C	0.458324	-1.168443	0.981125
C	0.196129	-2.784029	2.696980
C	0.978150	-1.822061	2.081720
C	1.682597	-0.298965	-0.830979
C	1.647059	2.107822	-0.708010
C	2.732627	0.966240	-2.606585
C	2.581526	3.019817	-0.260698
C	2.105305	4.213652	0.276024
C	-0.098676	3.427624	-0.109688
C	0.751051	4.435770	0.363377
C	-2.278106	2.614638	-0.459649
H	-3.745648	-3.522827	-1.358061
H	-2.265965	-2.586357	-1.556450
H	-2.186659	-4.212812	-0.898032
H	-3.361366	-0.701793	-0.168907
H	-4.799963	-1.682739	0.061723
H	-3.936835	-1.041185	1.461305
H	-4.695126	-3.975431	0.890159
H	-3.192822	-4.741292	1.379205
H	-3.892278	-3.450387	2.363848
H	-1.157040	-0.917033	-0.373024
H	-1.644900	-3.849075	2.719744
H	0.578295	-3.310419	3.561561
H	1.968425	-1.582124	2.443994
H	2.062400	0.647588	-3.405573
H	3.608552	0.320829	-2.625139
H	3.037289	1.993800	-2.787080
H	3.638989	2.804148	-0.314581
H	2.800124	4.959648	0.638044
H	0.343341	5.344794	0.781789
H	-3.285368	2.984562	-0.285015
H	-2.130663	1.686797	0.096369
H	-2.147692	2.403682	-1.522071

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	1.639617
O2	C13	1.376183
O2	C16	1.338441
O3	C23	1.415207
O3	C21	1.330374
N4	C18	1.451476
N4	C16	1.348637
N4	C17	1.419406
N5	C21	1.313459
N5	C17	1.324833
C6	C7	1.524654
C6	C8	1.534563
C6	C10	1.528239
C6	C9	1.534343
C7	C11	1.392516
C7	C12	1.392272
C8	H25	1.090413
C8	H26	1.090515
C8	H24	1.092101
C9	H29	1.090885
C9	H28	1.091735
C9	H27	1.090867
C10	H30	1.091002
C10	H31	1.091038
C10	H32	1.091437
C11	C13	1.380729
C11	H33	1.082933
C12	H34	1.080622
C12	C14	1.387965
C13	C15	1.381573
C14	H35	1.081960
C14	C15	1.384010
C15	H36	1.081414
C17	C19	1.380236
C18	H39	1.086866
C18	H37	1.090470
C18	H38	1.088184
C19	H40	1.080576
C19	C20	1.392874
C20	H41	1.081823
C20	C22	1.375126
C21	C22	1.400780
C22	H42	1.080565
C23	H45	1.090986
C23	H43	1.087160
C23	H44	1.091689

Total SCF energy

	Value	Units
Total Energy	-1357.39483216	Eh
Nuclear Repulsion	2109.82258887	Eh
Electronic Energy	-3467.21742102	Eh
One Electron Energy	-6046.79929073	Eh
Two Electron Energy	2579.58186970	Eh
Potential Energy	-2709.95032470	Eh
Kinetic Energy	1352.55549254	Eh
Virial Ratio	2.00357792
Dispersion correction	-0.022902789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.51424	22.30793	-0.20631
y	-10.91198	12.14912	1.23714
z	0.58340	-0.28260	0.30080
μ [Debye]			3.27839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39483216	Eh
Final Single Point Energy	-1357.41773495
Nuclear Repulsion	2109.82258887	Eh
Dispersion correction	-0.022902789	Eh

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