pyributicarb_CONF65_water

Title:	pyributicarb_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434418
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_CONF65_water
S	-2.776480	1.284344	-1.047617
O	-1.182979	0.425649	0.876159
O	1.665935	-3.130297	0.548588
N	-2.472488	-1.138114	-0.002449
N	-0.401811	-2.174638	0.298582
C	2.579529	2.378864	-1.659504
C	1.569954	2.399600	-0.517822
C	3.996985	2.322035	-1.077276
C	2.420594	3.654638	-2.494764
C	2.390791	1.174627	-2.580001
C	0.598505	1.417332	-0.371811
C	1.611040	3.423829	0.434951
C	-0.292469	1.465501	0.691293
C	0.716358	3.458082	1.490372
C	-0.255129	2.473129	1.631231
C	-2.111650	0.151167	-0.052336
C	-1.672152	-2.098580	0.675760
C	-3.616973	-1.604071	-0.771483
C	-2.234845	-2.916169	1.632747
C	-1.406792	-3.867817	2.225325
C	0.375508	-3.055552	0.888031
C	-0.080988	-3.947243	1.865160
C	2.173945	-2.189884	-0.388703
H	4.224169	3.193676	-0.462009
H	4.135499	1.431681	-0.460761
H	4.735265	2.287989	-1.881248
H	2.585728	4.555864	-1.902740
H	3.142590	3.663951	-3.314073
H	1.421962	3.719673	-2.930650
H	3.132640	1.207770	-3.379379
H	2.524666	0.227095	-2.053387
H	1.406025	1.163833	-3.050931
H	0.527184	0.597040	-1.073322
H	2.356402	4.205470	0.357668
H	0.770820	4.259407	2.215520
H	-0.955639	2.489133	2.455828
H	-3.765284	-2.661355	-0.575251
H	-3.446027	-1.469467	-1.838814
H	-4.518643	-1.063660	-0.490860
H	-3.274197	-2.820733	1.913594
H	-1.803571	-4.533086	2.980213
H	0.590128	-4.665339	2.315592
H	2.086951	-1.166435	-0.020186
H	1.675777	-2.266277	-1.355788
H	3.226574	-2.432102	-0.513260

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	1.648233
O2	C13	1.381476
O2	C16	1.341594
O3	C23	1.421607
O3	C21	1.336417
N4	C16	1.339753
N4	C17	1.422322
N4	C18	1.455464
N5	C17	1.327334
N5	C21	1.314414
C6	C8	1.533428
C6	C7	1.524175
C6	C9	1.533140
C6	C10	1.527457
C7	C12	1.399468
C7	C11	1.389202
C8	H24	1.090836
C8	H25	1.091791
C8	H26	1.092057
C9	H29	1.091555
C9	H27	1.090857
C9	H28	1.092077
C10	H31	1.092274
C10	H32	1.091630
C10	H30	1.091075
C11	H33	1.081704
C11	C13	1.387928
C12	C14	1.384031
C12	H34	1.082820
C13	C15	1.378474
C14	H35	1.082094
C14	C15	1.390597
C15	H36	1.082095
C17	C19	1.378731
C18	H38	1.089282
C18	H37	1.085520
C18	H39	1.088027
C19	C20	1.393720
C19	H40	1.080850
C20	C22	1.376148
C20	H41	1.081606
C21	C22	1.399386
C22	H42	1.081179
C23	H44	1.090532
C23	H45	1.087296
C23	H43	1.091247

Solvation input


CPCM Dielectric	-0.02813470Eh
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	-1357.40480222	Eh
Nuclear Repulsion	2124.77917505	Eh
Electronic Energy	-3482.18397727	Eh
One Electron Energy	-6077.59971504	Eh
Two Electron Energy	2595.41573777	Eh
Potential Energy	-2709.89185795	Eh
Kinetic Energy	1352.48705573	Eh
Virial Ratio	2.00363608
Dispersion correction	-0.023824721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.77733	-20.09541	0.68192
y	8.13829	-9.93139	-1.79310
z	-12.18222	12.91781	0.73558
μ [Debye]			5.22233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40480222	Eh
Final Single Point Energy	-1357.42862694
CPCM Dielectric	-0.0281347	Eh
Nuclear Repulsion	2124.77917505	Eh
Dispersion correction	-0.023824721	Eh

Report data

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