pyributicarb_CONF109_water

Title:	pyributicarb_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434444
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_CONF109_water
S	-2.270438	1.062059	-1.319102
O	-0.386411	-0.050000	0.160936
O	0.740963	-4.431044	0.644547
N	-2.370037	-1.014886	0.331485
N	-0.807744	-2.745814	0.524888
C	2.065448	4.167545	-0.363065
C	1.834998	2.716600	-0.771692
C	0.796811	4.971609	-0.673968
C	3.234736	4.801298	-1.113494
C	2.359899	4.242979	1.139314
C	0.830469	1.981755	-0.137853
C	2.561102	2.087602	-1.780595
C	0.573236	0.681315	-0.519335
C	2.293485	0.774094	-2.148912
C	1.288476	0.054757	-1.524625
C	-1.656881	-0.042279	-0.258040
C	-1.761040	-2.034219	1.112461
C	-3.818341	-1.045547	0.173911
C	-2.214869	-2.277459	2.392706
C	-1.635283	-3.338850	3.084538
C	-0.244552	-3.720839	1.202904
C	-0.631817	-4.076757	2.499323
C	1.210789	-4.046694	-0.640944
H	0.930410	6.017558	-0.390226
H	0.561647	4.942861	-1.739569
H	-0.070560	4.592737	-0.131240
H	3.070642	4.822554	-2.192232
H	3.362700	5.833986	-0.785428
H	4.175028	4.279927	-0.924883
H	3.259464	3.680810	1.396366
H	2.518884	5.280471	1.440029
H	1.538724	3.852966	1.741969
H	0.236014	2.422790	0.652593
H	3.350937	2.614240	-2.297583
H	2.874348	0.309591	-2.934845
H	1.068606	-0.967087	-1.806833
H	-4.084789	-1.025800	-0.880593
H	-4.289088	-0.197505	0.669040
H	-4.200279	-1.964363	0.607463
H	-2.990144	-1.670891	2.839450
H	-1.964990	-3.572659	4.087798
H	-0.155340	-4.899490	3.014020
H	1.627633	-3.038413	-0.633744
H	0.429279	-4.104024	-1.398874
H	1.998593	-4.752731	-0.891545

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	1.649808
O2	C16	1.337795
O2	C13	1.385104
O3	C23	1.421601
O3	C21	1.336934
N4	C18	1.457173
N4	C16	1.342422
N4	C17	1.421211
N5	C21	1.314369
N5	C17	1.326794
C6	C10	1.532819
C6	C9	1.527096
C6	C8	1.533825
C6	C7	1.524902
C7	C11	1.396720
C7	C12	1.393108
C8	H24	1.091956
C8	H26	1.091068
C8	H25	1.091620
C9	H28	1.091076
C9	H29	1.091582
C9	H27	1.091354
C10	H30	1.091479
C10	H31	1.091831
C10	H32	1.090702
C11	C13	1.379435
C11	H33	1.082910
C12	H34	1.080955
C12	C14	1.390172
C13	C15	1.383745
C14	C15	1.384638
C14	H35	1.082061
C15	H36	1.082658
C17	C19	1.379911
C18	H38	1.089004
C18	H37	1.087825
C18	H39	1.085388
C19	C20	1.393234
C19	H40	1.080998
C20	C22	1.376200
C20	H41	1.081621
C21	C22	1.399055
C22	H42	1.081126
C23	H43	1.091073
C23	H45	1.087163
C23	H44	1.090185

Solvation input


CPCM Dielectric	-0.02800465Eh
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	-1357.40422938	Eh
Nuclear Repulsion	2076.24002512	Eh
Electronic Energy	-3433.64425450	Eh
One Electron Energy	-5980.76817188	Eh
Two Electron Energy	2547.12391739	Eh
Potential Energy	-2709.89092781	Eh
Kinetic Energy	1352.48669843	Eh
Virial Ratio	2.00363592
Dispersion correction	-0.022114650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.30445	-13.12395	0.18050
y	20.75477	-21.79709	-1.04232
z	-0.60189	2.06990	1.46801
μ [Debye]			4.59922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40422938	Eh
Final Single Point Energy	-1357.42634403
CPCM Dielectric	-0.02800465	Eh
Nuclear Repulsion	2076.24002512	Eh
Dispersion correction	-0.022114650	Eh

Report data

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