pyriftalid_CONF25_water

Title:	pyriftalid_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429467
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_CONF25_water
S	0.603464	-0.174685	-1.572857
O	-3.553163	1.810320	-1.369609
O	-1.475971	2.222516	-2.041896
O	5.082771	0.241240	0.268162
O	1.624472	-0.497373	3.276013
N	2.933485	0.021064	-0.498106
N	1.171365	-0.327142	1.038046
C	-4.309552	0.777862	-0.710975
C	-3.299105	-0.301820	-0.489542
C	-2.075150	0.124294	-0.972975
C	-0.944714	-0.681701	-0.888955
C	-2.263837	1.475469	-1.523751
C	-4.926969	1.316466	0.560053
C	-3.444213	-1.539541	0.107778
C	-1.089741	-1.937033	-0.312313
C	-2.320375	-2.350882	0.189345
C	1.668969	-0.170082	-0.167358
C	3.794960	0.048603	0.510809
C	2.050376	-0.318415	2.034028
C	3.408306	-0.126033	1.833017
C	5.514851	0.415418	-1.078896
C	0.235079	-0.724525	3.499435
H	-5.089533	0.452384	-1.403800
H	-4.161488	1.661984	1.254948
H	-5.608501	2.138299	0.343469
H	-5.500713	0.527678	1.045924
H	-4.398432	-1.872912	0.493705
H	-0.240383	-2.603724	-0.250366
H	-2.398320	-3.331026	0.640372
H	4.118185	-0.116485	2.647508
H	5.290862	-0.457244	-1.691736
H	6.592316	0.545815	-1.026186
H	5.070444	1.299938	-1.534721
H	0.134663	-0.895786	4.567781
H	-0.124396	-1.601184	2.960504
H	-0.365417	0.140521	3.218768

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	C17	1.763732
S1	C11	1.766817
O2	C12	1.340987
O2	C8	1.439407
O3	C12	1.203032
O4	C18	1.324554
O4	C21	1.425341
O5	C22	1.425457
O5	C19	1.325121
N6	C17	1.320959
N6	C18	1.326954
N7	C17	1.313498
N7	C19	1.328426
C8	H23	1.092846
C8	C13	1.512220
C8	C9	1.495242
C9	C14	1.381955
C9	C10	1.383238
C10	C11	1.390889
C10	C12	1.471268
C11	C15	1.389031
C13	H25	1.089405
C13	H24	1.090056
C13	H26	1.089697
C14	C16	1.388503
C14	H27	1.081947
C15	H28	1.081537
C15	C16	1.391902
C16	H29	1.081750
C18	C20	1.388608
C19	C20	1.386142
C20	H30	1.080470
C21	H32	1.086606
C21	H33	1.089793
C21	H31	1.089625
C22	H35	1.090046
C22	H34	1.086636
C22	H36	1.089805

Solvation input


CPCM Dielectric	-0.04080511Eh
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	-1388.75403217	Eh
Nuclear Repulsion	1929.19275063	Eh
Electronic Energy	-3317.94678280	Eh
One Electron Energy	-5734.90571853	Eh
Two Electron Energy	2416.95893573	Eh
Potential Energy	-2772.80016158	Eh
Kinetic Energy	1384.04612941	Eh
Virial Ratio	2.00340155
Dispersion correction	-0.016348741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.27317	4.48657	-1.78660
y	-3.73392	1.20193	-2.53199
z	10.54890	-8.47812	2.07078
μ [Debye]			9.47345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.75403217	Eh
Final Single Point Energy	-1388.77038091
CPCM Dielectric	-0.04080511	Eh
Nuclear Repulsion	1929.19275063	Eh
Dispersion correction	-0.016348741	Eh

Report data

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