pyributicarb_CONF140_water

Title:	pyributicarb_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434434
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_CONF140_water
S	-1.400034	0.648666	-2.413727
O	0.253599	-0.199372	-0.533962
O	-0.795598	-5.522007	0.689021
N	-1.677787	-1.277677	-0.607445
N	-1.159545	-3.396824	0.159721
C	1.066456	4.634170	0.142898
C	1.475195	3.252777	-0.355592
C	-0.307378	4.628515	0.810195
C	1.018182	5.594717	-1.051685
C	2.096547	5.137405	1.160370
C	0.652116	2.141125	-0.225181
C	2.712727	3.078102	-0.985773
C	1.055608	0.911477	-0.725830
C	3.107647	1.841691	-1.465320
C	2.273896	0.735472	-1.345434
C	-0.938060	-0.292339	-1.138451
C	-1.197828	-2.108598	0.443014
C	-2.946296	-1.644098	-1.221118
C	-0.857784	-1.583943	1.679435
C	-0.423396	-2.481101	2.641956
C	-0.768029	-4.245985	1.094303
C	-0.367237	-3.835730	2.364624
C	-0.405236	-6.532142	1.605524
H	-1.096635	4.311742	0.125820
H	-0.338489	3.978196	1.686379
H	-0.554268	5.636947	1.145780
H	0.293404	5.261732	-1.796994
H	0.723774	6.593751	-0.723666
H	1.987047	5.684393	-1.544895
H	1.819980	6.131593	1.517436
H	2.153135	4.476276	2.027045
H	3.096479	5.212015	0.730969
H	-0.311733	2.212963	0.260630
H	3.382924	3.920277	-1.103611
H	4.071207	1.733354	-1.945526
H	2.569530	-0.234633	-1.722890
H	-2.802058	-2.137382	-2.181308
H	-3.553173	-0.755259	-1.371908
H	-3.477403	-2.315603	-0.553924
H	-0.935834	-0.527279	1.889940
H	-0.138652	-2.124555	3.622758
H	-0.035225	-4.532914	3.119754
H	-0.517875	-7.478602	1.082888
H	-1.041952	-6.543325	2.492620
H	0.637196	-6.422012	1.911656

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	1.650830
O2	C13	1.383480
O2	C16	1.339441
O3	C21	1.339121
O3	C23	1.418708
N4	C18	1.456013
N4	C16	1.341661
N4	C17	1.422763
N5	C17	1.319563
N5	C21	1.322045
C6	C8	1.527330
C6	C7	1.524404
C6	C10	1.532835
C6	C9	1.533626
C7	C11	1.389329
C7	C12	1.399687
C8	H26	1.091104
C8	H25	1.091596
C8	H24	1.091623
C9	H29	1.090870
C9	H28	1.091944
C9	H27	1.091635
C10	H31	1.091522
C10	H30	1.091969
C10	H32	1.090787
C11	C13	1.387620
C11	H33	1.081748
C12	C14	1.383705
C12	H34	1.082732
C13	C15	1.378083
C14	H35	1.082027
C14	C15	1.390408
C15	H36	1.082117
C17	C19	1.385507
C18	H38	1.086771
C18	H37	1.089082
C18	H39	1.085422
C19	H40	1.080251
C19	C20	1.385652
C20	C22	1.383867
C20	H41	1.081747
C21	C22	1.393793
C22	H42	1.080055
C23	H43	1.087025
C23	H44	1.092003
C23	H45	1.092021

Solvation input


CPCM Dielectric	-0.03342395Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.40546683	Eh
Nuclear Repulsion	2042.14016598	Eh
Electronic Energy	-3399.54563281	Eh
One Electron Energy	-5912.31247760	Eh
Two Electron Energy	2512.76684479	Eh
Potential Energy	-2709.88127194	Eh
Kinetic Energy	1352.47580511	Eh
Virial Ratio	2.00364492
Dispersion correction	-0.021210540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.59875	-4.98746	0.61129
y	20.77972	-21.65160	-0.87187
z	10.15654	-6.93974	3.21680
μ [Debye]			8.61276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40546683	Eh
Final Single Point Energy	-1357.42667737
CPCM Dielectric	-0.03342395	Eh
Nuclear Repulsion	2042.14016598	Eh
Dispersion correction	-0.021210540	Eh

Report data

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