pyributicarb_CONF62_water

Title:	pyributicarb_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434420
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_CONF62_water
S	-2.720035	1.595961	-0.840968
O	-1.129360	0.444713	0.926582
O	1.479683	-3.223178	0.379201
N	-2.517654	-0.943864	-0.086691
N	-0.524385	-2.135616	0.161159
C	2.578273	2.401417	-1.631192
C	1.712406	2.367938	-0.376641
C	1.697607	2.753167	-2.836237
C	3.217481	1.024755	-1.850363
C	3.695209	3.438023	-1.531161
C	0.659677	1.456048	-0.303362
C	1.922047	3.210308	0.714085
C	-0.149108	1.409146	0.817684
C	1.106625	3.145457	1.836813
C	0.055161	2.245143	1.900560
C	-2.089330	0.321760	-0.003176
C	-1.794291	-2.007002	0.522123
C	-3.717525	-1.261385	-0.847758
C	-2.427593	-2.857537	1.403774
C	-1.671491	-3.899913	1.936730
C	0.186978	-3.101994	0.697851
C	-0.344219	-4.033963	1.596475
C	2.076507	-2.199372	-0.409217
H	0.908339	2.017306	-2.996304
H	1.223534	3.727976	-2.707174
H	2.298289	2.793434	-3.747140
H	2.472563	0.242680	-2.003264
H	3.855716	1.043144	-2.736362
H	3.838931	0.735431	-1.000607
H	4.287489	3.426948	-2.447483
H	3.307785	4.450766	-1.406439
H	4.374488	3.230831	-0.702268
H	0.471240	0.770548	-1.121200
H	2.729551	3.928747	0.705125
H	1.292278	3.807509	2.672331
H	-0.584002	2.188102	2.771921
H	-3.859282	-2.337578	-0.845758
H	-3.613375	-0.927216	-1.878410
H	-4.595571	-0.786942	-0.413018
H	-3.464361	-2.717890	1.675865
H	-2.124094	-4.592438	2.633595
H	0.270854	-4.822090	2.008432
H	1.990804	-1.223116	0.069732
H	1.643806	-2.147785	-1.408729
H	3.128345	-2.462788	-0.491516

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	1.650234
O2	C16	1.342054
O2	C13	1.379451
O3	C23	1.423369
O3	C21	1.336903
N4	C16	1.338746
N4	C17	1.422734
N4	C18	1.455930
N5	C17	1.326461
N5	C21	1.314520
C6	C8	1.533439
C6	C9	1.533565
C6	C7	1.524711
C6	C10	1.527123
C7	C12	1.393994
C7	C11	1.394687
C8	H24	1.090897
C8	H25	1.091630
C8	H26	1.091872
C9	H29	1.091785
C9	H28	1.092097
C9	H27	1.090836
C10	H32	1.091518
C10	H31	1.091468
C10	H30	1.091130
C11	H33	1.083641
C11	C13	1.383140
C12	H34	1.080878
C12	C14	1.389114
C13	C15	1.383198
C14	H35	1.082068
C14	C15	1.385715
C15	H36	1.082152
C17	C19	1.379054
C18	H37	1.085491
C18	H39	1.088605
C18	H38	1.088467
C19	C20	1.393657
C19	H40	1.080936
C20	C22	1.376733
C20	H41	1.081694
C21	C22	1.399379
C22	H42	1.081281
C23	H43	1.090785
C23	H45	1.087439
C23	H44	1.090374

Solvation input


CPCM Dielectric	-0.02794484Eh
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	-1357.40480785	Eh
Nuclear Repulsion	2128.53611819	Eh
Electronic Energy	-3485.94092604	Eh
One Electron Energy	-6085.06971065	Eh
Two Electron Energy	2599.12878461	Eh
Potential Energy	-2709.88450691	Eh
Kinetic Energy	1352.47969906	Eh
Virial Ratio	2.00364154
Dispersion correction	-0.024071771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.16490	-19.64449	0.52040
y	7.91431	-9.85480	-1.94049
z	-12.57054	13.10971	0.53916
μ [Debye]			5.28731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40480785	Eh
Final Single Point Energy	-1357.42887962
CPCM Dielectric	-0.02794484	Eh
Nuclear Repulsion	2128.53611819	Eh
Dispersion correction	-0.024071771	Eh

Report data

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