pyriftalid_CONF30_water

Title:	pyriftalid_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429466
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
pyriftalid_CONF30_water
S	-0.632581	-0.560194	1.667843
O	-3.327480	-0.909462	-2.083889
O	-2.369849	-2.181898	-0.535495
O	3.104880	1.031033	-1.164649
O	4.016950	-1.829714	2.379438
N	1.398973	0.259328	0.148966
N	1.858266	-1.180762	1.965374
C	-3.462080	0.479803	-2.436068
C	-2.694549	1.182112	-1.363441
C	-2.151720	0.239848	-0.509417
C	-1.359844	0.618843	0.568244
C	-2.580085	-1.085801	-0.984459
C	-2.927696	0.719412	-3.830509
C	-2.473643	2.534148	-1.177450
C	-1.154729	1.975171	0.775953
C	-1.699683	2.918392	-0.091815
C	1.062337	-0.466858	1.190095
C	2.694536	0.301328	-0.137609
C	3.148328	-1.140022	1.655668
C	3.645022	-0.391392	0.596085
C	2.140139	1.773101	-1.908153
C	3.544097	-2.605539	3.476951
H	-4.525759	0.725815	-2.388878
H	-3.482470	0.137316	-4.565565
H	-3.042041	1.772667	-4.085288
H	-1.870383	0.463123	-3.897962
H	-2.891175	3.271860	-1.849941
H	-0.554364	2.304733	1.613468
H	-1.513429	3.968347	0.089945
H	4.698815	-0.354104	0.360449
H	1.607037	2.488299	-1.281454
H	1.419095	1.120470	-2.399955
H	2.705392	2.312694	-2.663219
H	2.855274	-3.385416	3.153173
H	3.059560	-1.986220	4.231348
H	4.426973	-3.068071	3.909818

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	C11	1.768660
S1	C17	1.763435
O2	C12	1.341060
O2	C8	1.439515
O3	C12	1.202995
O4	C18	1.325014
O4	C21	1.426250
O5	C19	1.324395
O5	C22	1.424791
N6	C18	1.327544
N6	C17	1.313248
N7	C19	1.327342
N7	C17	1.320689
C8	C13	1.512430
C8	H23	1.092777
C8	C9	1.494279
C9	C14	1.382532
C9	C10	1.382708
C10	C12	1.471906
C10	C11	1.389985
C11	C15	1.387386
C13	H25	1.089648
C13	H26	1.090021
C13	H24	1.089457
C14	C16	1.387538
C14	H27	1.082033
C15	H28	1.081888
C15	C16	1.392717
C16	H29	1.081727
C18	C20	1.386215
C19	C20	1.389197
C20	H30	1.080460
C21	H33	1.086644
C21	H31	1.090164
C21	H32	1.089817
C22	H34	1.089733
C22	H36	1.086637
C22	H35	1.089700

Solvation input


CPCM Dielectric	-0.04115647Eh
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	-1388.75385736	Eh
Nuclear Repulsion	1945.66829909	Eh
Electronic Energy	-3334.42215645	Eh
One Electron Energy	-5767.88846996	Eh
Two Electron Energy	2433.46631351	Eh
Potential Energy	-2772.80980945	Eh
Kinetic Energy	1384.05595209	Eh
Virial Ratio	2.00339430
Dispersion correction	-0.016879520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.78062	-2.78234	-0.00173
y	9.06081	-5.50058	3.56023
z	-9.25225	8.02983	-1.22242
μ [Debye]			9.56796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.75385736	Eh
Final Single Point Energy	-1388.77073688
CPCM Dielectric	-0.04115647	Eh
Nuclear Repulsion	1945.66829909	Eh
Dispersion correction	-0.016879520	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License