pyributicarb_CONF15_water

Title:	pyributicarb_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/299731
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF15_water
S	-1.642981	-0.223263	-2.218646
O	0.265142	-0.153232	-0.389551
O	1.784580	4.996486	1.204858
N	0.012825	1.728311	-1.527997
N	0.942649	3.326279	-0.122874
C	-2.242193	-3.761837	1.792807
C	-1.082453	-3.306460	0.914307
C	-2.163117	-3.067184	3.156837
C	-2.235500	-5.271912	2.021518
C	-3.558389	-3.381522	1.102709
C	-0.922272	-1.944871	0.649974
C	-0.180693	-4.192705	0.328786
C	0.091264	-1.511361	-0.179757
C	0.842060	-3.738578	-0.495579
C	0.987224	-2.387904	-0.764755
C	-0.413479	0.467034	-1.364128
C	1.155642	2.241910	-0.856258
C	-0.715321	2.629317	-2.410236
C	2.399404	1.668580	-1.027596
C	3.471125	2.263172	-0.367801
C	1.969319	3.890986	0.476633
C	3.271545	3.389671	0.398374
C	0.481852	5.559700	1.268416
H	-2.996763	-3.381057	3.787916
H	-1.238135	-3.319793	3.678136
H	-2.211983	-1.981192	3.071104
H	-1.324234	-5.608151	2.519509
H	-3.076508	-5.548674	2.659190
H	-2.337944	-5.831382	1.090085
H	-3.644825	-2.304278	0.952445
H	-3.646071	-3.862171	0.126550
H	-4.410217	-3.698951	1.707756
H	-1.595938	-1.213878	1.079709
H	-0.261969	-5.255666	0.507444
H	1.530786	-4.448206	-0.934843
H	1.777678	-2.022675	-1.407809
H	-1.725338	2.807937	-2.045193
H	-0.774585	2.212509	-3.413371
H	-0.187217	3.575942	-2.459738
H	2.539022	0.802848	-1.658664
H	4.464710	1.848686	-0.471923
H	4.085543	3.881597	0.912586
H	-0.232362	4.885687	1.742369
H	0.108108	5.835886	0.281944
H	0.576208	6.457250	1.874315

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	1.648753
O2	C13	1.385194
O2	C16	1.339797
O3	C23	1.420686
O3	C21	1.336626
N4	C18	1.456144
N4	C17	1.421636
N4	C16	1.341420
N5	C17	1.326301
N5	C21	1.316189
C6	C10	1.534030
C6	C8	1.532767
C6	C9	1.527311
C6	C7	1.524509
C7	C11	1.396229
C7	C12	1.393354
C8	H24	1.091670
C8	H25	1.091401
C8	H26	1.090466
C9	H27	1.091539
C9	H29	1.091361
C9	H28	1.091108
C10	H32	1.091995
C10	H31	1.091603
C10	H30	1.091103
C11	C13	1.379724
C11	H33	1.082981
C12	C14	1.389904
C12	H34	1.080930
C13	C15	1.383219
C14	C15	1.384864
C14	H35	1.082067
C15	H36	1.082464
C17	C19	1.380220
C18	H37	1.088713
C18	H38	1.087897
C18	H39	1.085101
C19	C20	1.391925
C19	H40	1.080385
C20	C22	1.376901
C20	H41	1.081597
C21	C22	1.397581
C22	H42	1.081202
C23	H44	1.090454
C23	H43	1.090425
C23	H45	1.087020

Solvation input


CPCM Dielectric	-0.02682977Eh
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	-1357.40579160	Eh
Nuclear Repulsion	2047.94504362	Eh
Electronic Energy	-3405.35083522	Eh
One Electron Energy	-5923.85930191	Eh
Two Electron Energy	2518.50846669	Eh
Potential Energy	-2709.89572207	Eh
Kinetic Energy	1352.48993047	Eh
Virial Ratio	2.00363467
Dispersion correction	-0.021471513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.14048	14.51496	1.37448
y	-15.01660	15.69670	0.68010
z	13.55833	-12.92510	0.63323
μ [Debye]			4.21717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.4057916	Eh
CPCM Dielectric	-0.02682977	Eh
Nuclear Repulsion	2047.94504362	Eh
Dispersion correction	-0.021471513	Eh

Report data

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