pyributicarb_CONF143_water

Title:	pyributicarb_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434433
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_CONF143_water
S	-2.160201	1.099756	-1.434076
O	-0.296302	0.148880	0.187371
O	0.012759	-5.408251	0.221239
N	-1.844109	-1.319311	-0.396511
N	-0.845702	-3.368906	0.033486
C	2.398178	3.850347	-1.588202
C	1.559368	3.247818	-0.466785
C	2.930758	5.236254	-1.229615
C	1.529672	3.977626	-2.845573
C	3.592141	2.935852	-1.884257
C	1.004901	1.977762	-0.636243
C	1.294509	3.918756	0.725356
C	0.207032	1.429804	0.347832
C	0.499941	3.347456	1.712045
C	-0.062208	2.094750	1.530628
C	-1.420370	-0.052147	-0.513417
C	-1.280359	-2.230706	0.539642
C	-2.959757	-1.784907	-1.208582
C	-1.268285	-1.938886	1.894399
C	-0.753382	-2.906602	2.741200
C	-0.374290	-4.293051	0.853852
C	-0.295235	-4.109298	2.233342
C	0.543652	-6.475521	0.990684
H	3.517774	5.628160	-2.061662
H	2.128020	5.949631	-1.034889
H	3.582286	5.213294	-0.354181
H	2.110176	4.407124	-3.664696
H	1.151080	3.011635	-3.182670
H	0.671353	4.628488	-2.668744
H	4.203288	3.360403	-2.683201
H	4.228271	2.819388	-1.005067
H	3.279658	1.941312	-2.205663
H	1.183951	1.411909	-1.542100
H	1.707030	4.901713	0.904152
H	0.313620	3.889329	2.629942
H	-0.687239	1.642712	2.290040
H	-2.734253	-1.698159	-2.269557
H	-3.856844	-1.207445	-0.993202
H	-3.153608	-2.826748	-0.975722
H	-1.659235	-1.007370	2.277440
H	-0.722941	-2.730284	3.807971
H	0.094294	-4.867361	2.896825
H	1.449919	-6.179732	1.523355
H	0.793257	-7.265050	0.286563
H	-0.185141	-6.860847	1.706952

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	1.649801
O2	C13	1.385590
O2	C16	1.339793
O3	C21	1.339282
O3	C23	1.418788
N4	C18	1.456334
N4	C16	1.341241
N4	C17	1.422968
N5	C21	1.322601
N5	C17	1.319326
C6	C8	1.527404
C6	C9	1.533455
C6	C10	1.532807
C6	C7	1.524539
C7	C11	1.396135
C7	C12	1.393380
C8	H25	1.091427
C8	H26	1.091513
C8	H24	1.091091
C9	H27	1.091978
C9	H29	1.091605
C9	H28	1.090919
C10	H30	1.091813
C10	H32	1.090897
C10	H31	1.091421
C11	H33	1.082971
C11	C13	1.380310
C12	H34	1.080901
C12	C14	1.389704
C13	C15	1.383347
C14	H35	1.082071
C14	C15	1.384990
C15	H36	1.082455
C17	C19	1.385883
C18	H38	1.088401
C18	H37	1.088138
C18	H39	1.085004
C19	C20	1.385161
C19	H40	1.080409
C20	H41	1.081672
C20	C22	1.383581
C21	C22	1.393918
C22	H42	1.080094
C23	H44	1.086943
C23	H43	1.092039
C23	H45	1.092088

Solvation input


CPCM Dielectric	-0.03347450Eh
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	-1357.40530148	Eh
Nuclear Repulsion	2037.94215490	Eh
Electronic Energy	-3395.34745638	Eh
One Electron Energy	-5904.04793469	Eh
Two Electron Energy	2508.70047831	Eh
Potential Energy	-2709.87945477	Eh
Kinetic Energy	1352.47415329	Eh
Virial Ratio	2.00364602
Dispersion correction	-0.021279983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.88662	-15.98467	0.90195
y	13.24391	-14.84439	-1.60048
z	-5.10063	7.59247	2.49184
μ [Debye]			7.86903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40530148	Eh
Final Single Point Energy	-1357.42658146
CPCM Dielectric	-0.0334745	Eh
Nuclear Repulsion	2037.9421549	Eh
Dispersion correction	-0.021279983	Eh

Report data

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