pyributicarb_CONF114_octanol

Title:	pyributicarb_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378958
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_CONF114_octanol
S	2.133492	-1.772005	-1.540704
O	1.160143	-0.150730	0.301954
O	-1.457136	3.494631	-0.156923
N	2.150300	0.878659	-1.383309
N	0.353331	2.233312	-0.755677
C	-3.064908	-2.629766	0.833153
C	-1.594899	-2.389519	1.162315
C	-3.899311	-2.507222	2.113666
C	-3.225589	-4.041093	0.254506
C	-3.602667	-1.627180	-0.186729
C	-0.848750	-1.389667	0.546702
C	-0.950047	-3.188670	2.111083
C	0.483453	-1.205700	0.881603
C	0.380959	-2.988361	2.438747
C	1.119098	-1.985746	1.823947
C	1.792589	-0.307380	-0.862821
C	1.669601	2.106444	-0.855922
C	3.031347	0.916689	-2.540893
C	2.558537	3.108484	-0.521843
C	2.022570	4.311595	-0.066979
C	-0.137645	3.361011	-0.293989
C	0.659805	4.456315	0.058710
C	-2.278356	2.365732	-0.421973
H	-4.954919	-2.685025	1.896621
H	-3.598362	-3.229165	2.874052
H	-3.813679	-1.510213	2.550331
H	-4.271646	-4.234599	0.006785
H	-2.640249	-4.164995	-0.658602
H	-2.909097	-4.811830	0.959003
H	-4.657715	-1.829935	-0.378710
H	-3.531093	-0.595924	0.167000
H	-3.083207	-1.691732	-1.144803
H	-1.286965	-0.736887	-0.197099
H	-1.492383	-3.981267	2.611238
H	0.852382	-3.620287	3.180354
H	2.159097	-1.819159	2.072519
H	4.008976	0.497827	-2.306089
H	3.155912	1.948198	-2.855977
H	2.600368	0.353492	-3.366661
H	3.626846	2.964141	-0.603870
H	2.680675	5.127407	0.201390
H	0.213949	5.373418	0.418650
H	-2.057468	1.541581	0.258640
H	-2.180360	2.015269	-1.450163
H	-3.300927	2.697335	-0.256470

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	1.649505
O2	C13	1.380892
O2	C16	1.334627
O3	C23	1.420939
O3	C21	1.333303
N4	C18	1.455229
N4	C16	1.343709
N4	C17	1.420093
N5	C21	1.313742
N5	C17	1.326164
C6	C7	1.525448
C6	C9	1.533784
C6	C8	1.533284
C6	C10	1.527915
C7	C11	1.391194
C7	C12	1.398083
C8	H25	1.090852
C8	H24	1.092259
C8	H26	1.091804
C9	H27	1.092266
C9	H28	1.091669
C9	H29	1.091109
C10	H30	1.091372
C10	H31	1.092582
C10	H32	1.091747
C11	C13	1.385918
C11	H33	1.082310
C12	H34	1.082817
C12	C14	1.385303
C13	C15	1.378597
C14	H35	1.082382
C14	C15	1.388548
C15	H36	1.082191
C17	C19	1.380543
C18	H38	1.085728
C18	H37	1.089191
C18	H39	1.088497
C19	H40	1.081132
C19	C20	1.393427
C20	H41	1.081977
C20	C22	1.376180
C21	C22	1.400005
C22	H42	1.081398
C23	H44	1.090689
C23	H45	1.087660
C23	H43	1.091444

Solvation input


CPCM Dielectric	-0.02433589Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.41600337	Eh
Nuclear Repulsion	2103.40816670	Eh
Electronic Energy	-3460.82417008	Eh
One Electron Energy	-6034.78595659	Eh
Two Electron Energy	2573.96178651	Eh
Potential Energy	-2709.91360967	Eh
Kinetic Energy	1352.49760630	Eh
Virial Ratio	2.00363653
Dispersion correction	-0.022929450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.22913	22.95620	-0.27294
y	-10.51702	12.24252	1.72550
z	3.47186	-3.04446	0.42740
μ [Debye]			4.57137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41600337	Eh
Final Single Point Energy	-1357.43893282
CPCM Dielectric	-0.02433589	Eh
Nuclear Repulsion	2103.4081667	Eh
Dispersion correction	-0.022929450	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License