pyributicarb_CONF132_water

Title:	pyributicarb_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434436
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_CONF132_water
S	-2.854195	1.104900	-1.108850
O	-1.064356	0.479897	0.746324
O	1.509032	-3.458595	0.019121
N	-2.481023	-1.131101	0.276003
N	-0.472616	-2.315874	0.188645
C	3.176699	2.177089	-0.949770
C	1.798273	2.456538	-0.361056
C	3.979024	3.457253	-1.173483
C	3.025939	1.456003	-2.294375
C	3.957255	1.280540	0.019438
C	0.934394	1.386583	-0.116559
C	1.354053	3.732681	-0.026709
C	-0.305406	1.599570	0.450239
C	0.101477	3.931388	0.546035
C	-0.745254	2.865464	0.797116
C	-2.110052	0.124379	-0.013685
C	-1.558141	-2.024211	0.896264
C	-3.660727	-1.718071	-0.337880
C	-1.837492	-2.567760	2.129678
C	-0.912314	-3.470961	2.652390
C	0.399435	-3.156793	0.699910
C	0.226437	-3.775541	1.943349
C	1.737582	-2.818863	-1.228930
H	4.954530	3.208845	-1.594188
H	3.486194	4.135357	-1.872375
H	4.155881	4.000210	-0.243352
H	2.507501	0.500929	-2.193242
H	2.471164	2.063470	-3.011578
H	4.008627	1.248861	-2.723015
H	4.075978	1.758629	0.993535
H	3.464080	0.319822	0.176985
H	4.954935	1.075725	-0.374349
H	1.229909	0.372066	-0.354852
H	1.982476	4.595319	-0.198765
H	-0.214950	4.934164	0.801475
H	-1.714210	3.013852	1.253404
H	-3.896029	-2.644594	0.178752
H	-3.495340	-1.937109	-1.393345
H	-4.508892	-1.044489	-0.247514
H	-2.735567	-2.303518	2.669387
H	-1.085602	-3.924961	3.618717
H	0.966049	-4.466246	2.324013
H	2.681164	-3.213968	-1.596722
H	1.824922	-1.735818	-1.122160
H	0.953061	-3.041699	-1.952750

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	1.647591
O2	C16	1.340704
O2	C13	1.384680
O3	C23	1.420959
O3	C21	1.336325
N4	C16	1.340809
N4	C17	1.426212
N4	C18	1.453646
N5	C17	1.328216
N5	C21	1.314918
C6	C9	1.533185
C6	C7	1.524708
C6	C8	1.527283
C6	C10	1.533764
C7	C12	1.391999
C7	C11	1.396735
C8	H25	1.091401
C8	H24	1.091014
C8	H26	1.091432
C9	H28	1.091408
C9	H27	1.091408
C9	H29	1.091932
C10	H32	1.091963
C10	H31	1.091339
C10	H30	1.091572
C11	C13	1.379756
C11	H33	1.083216
C12	H34	1.081047
C12	C14	1.391570
C13	C15	1.384297
C14	C15	1.384265
C14	H35	1.082098
C15	H36	1.081246
C17	C19	1.376515
C18	H38	1.090567
C18	H37	1.086610
C18	H39	1.086859
C19	H40	1.080578
C19	C20	1.394616
C20	H41	1.081634
C20	C22	1.375595
C21	C22	1.399613
C22	H42	1.081205
C23	H45	1.090433
C23	H44	1.091794
C23	H43	1.087072

Solvation input


CPCM Dielectric	-0.02817240Eh
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	-1357.40377079	Eh
Nuclear Repulsion	2109.76271355	Eh
Electronic Energy	-3467.16648435	Eh
One Electron Energy	-6047.53259996	Eh
Two Electron Energy	2580.36611561	Eh
Potential Energy	-2709.88880399	Eh
Kinetic Energy	1352.48503320	Eh
Virial Ratio	2.00363681
Dispersion correction	-0.023020138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.56796	-22.68523	0.88273
y	6.03403	-7.61025	-1.57622
z	-7.63613	8.79022	1.15409
μ [Debye]			5.44894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40377079	Eh
Final Single Point Energy	-1357.42679093
CPCM Dielectric	-0.0281724	Eh
Nuclear Repulsion	2109.76271355	Eh
Dispersion correction	-0.023020138	Eh

Report data

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