pyributicarb_CONF146_water

Title:	pyributicarb_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434431
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_CONF146_water
S	-2.529812	1.510170	0.330990
O	-0.439972	0.109746	-0.482981
O	-1.164050	-5.346975	-0.387599
N	-1.870490	-1.021309	0.767078
N	-1.384938	-3.215318	0.190865
C	2.564375	3.976231	0.129223
C	1.605660	3.134875	-0.705671
C	1.986091	5.387643	0.285357
C	3.921074	4.055886	-0.581653
C	2.787922	3.388851	1.521846
C	0.976811	2.001222	-0.200761
C	1.328294	3.497442	-2.027435
C	0.114120	1.269117	-0.999918
C	0.471364	2.748159	-2.816683
C	-0.151367	1.615754	-2.307902
C	-1.582692	0.165627	0.213396
C	-0.949394	-2.104466	0.753179
C	-3.159380	-1.231184	1.410831
C	0.291615	-1.984020	1.357963
C	1.111163	-3.100505	1.338190
C	-0.602233	-4.281260	0.197098
C	0.675720	-4.276943	0.753991
C	-0.447079	-6.570786	-0.399157
H	2.666302	6.013946	0.865783
H	1.831143	5.876000	-0.677615
H	1.027417	5.365753	0.806531
H	4.621835	4.651347	0.006791
H	4.356964	3.063783	-0.713952
H	3.844036	4.520027	-1.565711
H	3.488107	4.016828	2.074691
H	1.865718	3.340578	2.103800
H	3.214304	2.384716	1.480527
H	1.148374	1.667479	0.814304
H	1.792758	4.376804	-2.455816
H	0.281113	3.048990	-3.838672
H	-0.823307	1.021862	-2.913515
H	-3.177719	-2.226205	1.843640
H	-3.975551	-1.143876	0.695692
H	-3.310479	-0.503719	2.205612
H	0.600938	-1.064442	1.834131
H	2.091543	-3.060519	1.793480
H	1.312935	-5.149097	0.746568
H	0.476957	-6.495174	-0.976009
H	-1.096943	-7.301714	-0.872827
H	-0.212529	-6.913104	0.610831

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	1.648836
O2	C16	1.339355
O2	C13	1.385057
O3	C21	1.339126
O3	C23	1.418413
N4	C16	1.340973
N4	C17	1.421914
N4	C18	1.455920
N5	C21	1.322459
N5	C17	1.319048
C6	C8	1.533256
C6	C9	1.533728
C6	C7	1.524488
C6	C10	1.527870
C7	C12	1.398373
C7	C11	1.391242
C8	H24	1.091713
C8	H26	1.091402
C8	H25	1.090787
C9	H29	1.090748
C9	H27	1.091745
C9	H28	1.091683
C10	H32	1.091694
C10	H31	1.091541
C10	H30	1.090987
C11	H33	1.082208
C11	C13	1.385231
C12	H34	1.082827
C12	C14	1.385159
C13	C15	1.378935
C14	H35	1.082200
C14	C15	1.388882
C15	H36	1.082117
C17	C19	1.385776
C18	H38	1.088660
C18	H37	1.085231
C18	H39	1.087986
C19	H40	1.080759
C19	C20	1.385131
C20	H41	1.081681
C20	C22	1.383801
C21	C22	1.394027
C22	H42	1.080162
C23	H44	1.086712
C23	H43	1.091933
C23	H45	1.091912

Solvation input


CPCM Dielectric	-0.03421162Eh
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	-1357.40600856	Eh
Nuclear Repulsion	2041.45281181	Eh
Electronic Energy	-3398.85882037	Eh
One Electron Energy	-5910.92122396	Eh
Two Electron Energy	2512.06240359	Eh
Potential Energy	-2709.88604326	Eh
Kinetic Energy	1352.48003470	Eh
Virial Ratio	2.00364218
Dispersion correction	-0.021224298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.61529	-17.98302	2.63227
y	13.55804	-15.49556	-1.93751
z	4.29688	-3.40378	0.89310
μ [Debye]			8.61231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40600856	Eh
Final Single Point Energy	-1357.42723286
CPCM Dielectric	-0.03421162	Eh
Nuclear Repulsion	2041.45281181	Eh
Dispersion correction	-0.021224298	Eh

Report data

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