pyributicarb_CONF80_water

Title:	pyributicarb_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378908
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_CONF80_water
S	2.683217	-1.507415	0.843924
O	1.030942	-0.355468	-0.865183
O	-1.472515	3.383230	-0.566499
N	2.459000	1.031919	0.096907
N	0.497512	2.260325	-0.243100
C	-2.538949	-2.597910	1.726608
C	-1.680114	-2.427340	0.478461
C	-4.013249	-2.392089	1.361828
C	-2.172473	-1.601537	2.824718
C	-2.343562	-4.016480	2.275594
C	-0.676206	-1.470678	0.395374
C	-1.890844	-3.252201	-0.632253
C	0.092592	-1.361487	-0.755862
C	-1.125564	-3.122716	-1.777691
C	-0.113636	-2.172042	-1.851696
C	2.023322	-0.233506	0.027792
C	1.775111	2.093122	-0.557640
C	3.681476	1.341004	0.825560
C	2.457776	2.908069	-1.436543
C	1.747450	3.956877	-2.017031
C	-0.170704	3.228216	-0.829080
C	0.413038	4.129137	-1.726586
C	-2.125207	2.396734	0.224252
H	-4.352082	-3.097297	0.601769
H	-4.642900	-2.534052	2.242703
H	-4.190577	-1.383079	0.984680
H	-1.139543	-1.716889	3.158454
H	-2.310967	-0.566500	2.505629
H	-2.813729	-1.762008	3.692768
H	-2.949515	-4.162064	3.172197
H	-2.639053	-4.779088	1.553812
H	-1.301369	-4.196921	2.545174
H	-0.481997	-0.798885	1.220544
H	-2.666719	-4.006923	-0.605832
H	-1.311429	-3.769380	-2.624987
H	0.490977	-2.064210	-2.742551
H	4.551185	0.889733	0.350571
H	3.612681	0.975909	1.848144
H	3.811019	2.418382	0.851784
H	3.499160	2.737338	-1.670506
H	2.241606	4.622796	-2.711463
H	-0.168863	4.922075	-2.175312
H	-2.032848	1.400307	-0.211158
H	-3.174771	2.679359	0.241850
H	-1.746556	2.373179	1.246606

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	1.650569
O2	C16	1.340559
O2	C13	1.380046
O3	C23	1.422838
O3	C21	1.337045
N4	C18	1.456337
N4	C16	1.340109
N4	C17	1.422072
N5	C17	1.326330
N5	C21	1.314039
C6	C8	1.532641
C6	C10	1.533591
C6	C7	1.524652
C6	C9	1.527386
C7	C12	1.399460
C7	C11	1.389222
C8	H26	1.091690
C8	H24	1.090787
C8	H25	1.092042
C9	H27	1.091618
C9	H28	1.091925
C9	H29	1.091087
C10	H31	1.090805
C10	H32	1.091512
C10	H30	1.091911
C11	H33	1.081632
C11	C13	1.388639
C12	C14	1.383636
C12	H34	1.082721
C13	C15	1.378543
C14	C15	1.390416
C14	H35	1.081957
C15	H36	1.082038
C17	C19	1.379362
C18	H39	1.085455
C18	H38	1.087982
C18	H37	1.088877
C19	C20	1.393387
C19	H40	1.080911
C20	H41	1.081607
C20	C22	1.376476
C21	C22	1.399261
C22	H42	1.081071
C23	H45	1.090477
C23	H43	1.091320
C23	H44	1.087093

Solvation input


CPCM Dielectric	-0.02803844Eh
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	-1357.40435695	Eh
Nuclear Repulsion	2112.97688415	Eh
Electronic Energy	-3470.38124110	Eh
One Electron Energy	-6054.06275298	Eh
Two Electron Energy	2583.68151187	Eh
Potential Energy	-2709.88484929	Eh
Kinetic Energy	1352.48049234	Eh
Virial Ratio	2.00364062
Dispersion correction	-0.023079962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.84689	19.34703	-0.49985
y	-9.67653	11.47811	1.80159
z	12.69918	-13.27482	-0.57564
μ [Debye]			4.97240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40435695	Eh
Final Single Point Energy	-1357.42743691
CPCM Dielectric	-0.02803844	Eh
Nuclear Repulsion	2112.97688415	Eh
Dispersion correction	-0.023079962	Eh

Report data

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