pyriftalid_CONF13_water

Title:	pyriftalid_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429472
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_CONF13_water
S	0.395040	2.125210	0.133865
O	-2.300677	-1.212688	1.916465
O	-0.235734	-0.406625	2.075436
O	4.614746	-0.284557	0.220725
O	0.864429	-2.371993	-1.718066
N	2.582519	0.766446	0.141031
N	0.749210	-0.313683	-0.891465
C	-3.521207	-0.965967	1.192603
C	-3.190279	0.228831	0.356718
C	-1.868082	0.564306	0.562455
C	-1.271140	1.613973	-0.132894
C	-1.328254	-0.356177	1.572287
C	-3.900323	-2.187048	0.383385
C	-3.988801	0.945710	-0.519293
C	-2.064120	2.336911	-1.010636
C	-3.409363	2.009768	-1.190922
C	1.321242	0.675423	-0.254141
C	3.337328	-0.286406	-0.123232
C	1.513592	-1.384415	-1.114716
C	2.846862	-1.432258	-0.748727
C	5.154374	0.864511	0.869350
C	1.561715	-3.581247	-1.990102
H	-4.296665	-0.738167	1.928087
H	-4.058498	-3.049607	1.029695
H	-4.832003	-1.994277	-0.148106
H	-3.129845	-2.427567	-0.349643
H	-5.027791	0.687086	-0.675946
H	-1.638484	3.159927	-1.569215
H	-4.001127	2.595100	-1.881782
H	3.487985	-2.282720	-0.925113
H	5.095868	1.748830	0.235713
H	6.198137	0.630045	1.059000
H	4.654980	1.064678	1.816661
H	2.403130	-3.416509	-2.665055
H	0.846106	-4.241749	-2.472071
H	1.917681	-4.052182	-1.072454

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	1.763599
S1	C11	1.763145
O2	C8	1.440327
O2	C12	1.340774
O3	C12	1.203870
O4	C18	1.322916
O4	C21	1.425577
O5	C19	1.326934
O5	C22	1.422149
N6	C18	1.322146
N6	C17	1.324864
N7	C17	1.308332
N7	C19	1.334387
C8	C9	1.495246
C8	H23	1.092778
C8	C13	1.513143
C9	C10	1.379520
C9	C14	1.385261
C10	C11	1.393431
C10	C12	1.469171
C11	C15	1.386322
C13	H26	1.090328
C13	H25	1.089803
C13	H24	1.089378
C14	H27	1.082094
C14	C16	1.385299
C15	H28	1.081911
C15	C16	1.396139
C16	H29	1.081705
C18	C20	1.394553
C19	C20	1.383418
C20	H30	1.079554
C21	H31	1.089467
C21	H32	1.086454
C21	H33	1.089431
C22	H34	1.091183
C22	H35	1.086579
C22	H36	1.091132

Solvation input


CPCM Dielectric	-0.04462418Eh
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	-1388.75654443	Eh
Nuclear Repulsion	1972.32002861	Eh
Electronic Energy	-3361.07657304	Eh
One Electron Energy	-5822.75515521	Eh
Two Electron Energy	2461.67858217	Eh
Potential Energy	-2772.79725414	Eh
Kinetic Energy	1384.04070971	Eh
Virial Ratio	2.00340729
Dispersion correction	-0.016653762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.11007	0.62557	-1.48450
y	-10.94083	10.12446	-0.81637
z	-5.39883	3.63461	-1.76422
μ [Debye]			6.21711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.75654443	Eh
Final Single Point Energy	-1388.77319819
CPCM Dielectric	-0.04462418	Eh
Nuclear Repulsion	1972.32002861	Eh
Dispersion correction	-0.016653762	Eh

Report data

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