pyributicarb_CONF47_water

Title:	pyributicarb_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434424
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_CONF47_water
S	-2.430491	1.925683	0.998950
O	-1.450184	0.078937	-0.612677
O	1.578933	-3.186814	0.429368
N	-2.230319	-0.705160	1.306078
N	-0.328346	-1.990439	0.861433
C	2.808364	2.579066	-0.493398
C	1.517302	2.151086	-1.181850
C	2.809159	4.104142	-0.339995
C	4.006819	2.150200	-1.348000
C	2.962099	1.954875	0.892066
C	0.583160	1.334637	-0.557483
C	1.241964	2.577548	-2.485851
C	-0.578388	0.962009	-1.220240
C	0.082971	2.191925	-3.136830
C	-0.849275	1.374316	-2.507121
C	-2.002105	0.391393	0.571918
C	-1.650384	-1.960337	0.971780
C	-3.029527	-0.613244	2.520057
C	-2.453501	-3.072181	0.829254
C	-1.822343	-4.284837	0.560090
C	0.251231	-3.135174	0.575997
C	-0.453938	-4.333825	0.423763
C	2.313426	-1.970852	0.483878
H	3.728675	4.435060	0.147461
H	2.746190	4.612154	-1.303428
H	1.969209	4.440524	0.270895
H	3.994429	2.609501	-2.336925
H	4.939505	2.445129	-0.862886
H	4.029536	1.067204	-1.482226
H	2.160289	2.250557	1.571335
H	2.986509	0.863816	0.852033
H	3.901705	2.284314	1.338757
H	0.750999	0.968332	0.446158
H	1.943628	3.217114	-3.006238
H	-0.104089	2.531874	-4.146781
H	-1.756714	1.066387	-3.009667
H	-2.577890	0.085310	3.222189
H	-3.073416	-1.591791	2.987477
H	-4.041698	-0.280563	2.298326
H	-3.528382	-3.005453	0.921018
H	-2.411145	-5.184423	0.443224
H	0.063921	-5.256908	0.203392
H	3.352811	-2.244240	0.320804
H	2.223500	-1.481623	1.453856
H	2.002585	-1.276150	-0.298084

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	1.649217
O2	C16	1.343693
O2	C13	1.381657
O3	C23	1.421624
O3	C21	1.336772
N4	C18	1.456340
N4	C17	1.422515
N4	C16	1.339217
N5	C17	1.326977
N5	C21	1.314459
C6	C8	1.532772
C6	C7	1.524459
C6	C9	1.533155
C6	C10	1.527337
C7	C11	1.388900
C7	C12	1.399321
C8	H24	1.092076
C8	H26	1.091721
C8	H25	1.090983
C9	H29	1.091519
C9	H27	1.090451
C9	H28	1.091889
C10	H30	1.091665
C10	H31	1.092066
C10	H32	1.091294
C11	H33	1.081501
C11	C13	1.388270
C12	H34	1.082672
C12	C14	1.384104
C13	C15	1.378202
C14	H35	1.081923
C14	C15	1.390719
C15	H36	1.082044
C17	C19	1.378952
C18	H37	1.088551
C18	H39	1.088270
C18	H38	1.085340
C19	H40	1.080853
C19	C20	1.393321
C20	C22	1.376051
C20	H41	1.081481
C21	C22	1.399001
C22	H42	1.081121
C23	H44	1.090087
C23	H43	1.087040
C23	H45	1.091191

Solvation input


CPCM Dielectric	-0.02825569Eh
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	-1357.40443000	Eh
Nuclear Repulsion	2128.19613374	Eh
Electronic Energy	-3485.60056374	Eh
One Electron Energy	-6084.41527431	Eh
Two Electron Energy	2598.81471057	Eh
Potential Energy	-2709.89159481	Eh
Kinetic Energy	1352.48716481	Eh
Virial Ratio	2.00363572
Dispersion correction	-0.024017029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.12443	-22.55705	0.56739
y	10.67905	-12.68074	-2.00169
z	0.37649	-0.19316	0.18332
μ [Debye]			5.30883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40443	Eh
Final Single Point Energy	-1357.42844703
CPCM Dielectric	-0.02825569	Eh
Nuclear Repulsion	2128.19613374	Eh
Dispersion correction	-0.024017029	Eh

Report data

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