pyriftalid_CONF14_water

Title:	pyriftalid_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429471
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_CONF14_water
S	0.509689	0.562186	-1.412601
O	-3.731245	-1.249090	-1.481700
O	-1.757126	-1.438139	-2.485630
O	1.955888	-0.609437	3.192725
O	5.093980	-0.539185	-0.225678
N	1.304953	-0.088081	1.059665
N	2.906066	-0.021212	-0.678189
C	-4.368359	-0.474047	-0.450882
C	-3.278472	0.433361	0.021840
C	-2.128275	0.165671	-0.698600
C	-0.951578	0.870657	-0.467442
C	-2.445992	-0.906228	-1.655086
C	-5.577861	0.243120	-1.007181
C	-3.303635	1.409350	0.999629
C	-0.978525	1.872872	0.493889
C	-2.136596	2.127326	1.222877
C	1.688071	0.105665	-0.181782
C	2.262050	-0.425147	1.916813
C	3.845375	-0.381282	0.187461
C	3.583056	-0.596408	1.534118
C	0.608906	-0.411905	3.613685
C	5.400572	-0.341205	-1.602542
H	-4.670378	-1.166788	0.338906
H	-6.309991	-0.467882	-1.389002
H	-6.054175	0.814674	-0.211060
H	-5.298749	0.930891	-1.804972
H	-4.200356	1.615943	1.568808
H	-0.091602	2.461873	0.683075
H	-2.123193	2.908648	1.970908
H	4.356639	-0.874704	2.235161
H	0.258222	0.597093	3.395611
H	0.612942	-0.563039	4.689709
H	-0.067450	-1.133028	3.155101
H	4.867112	-1.045829	-2.240270
H	6.468756	-0.519150	-1.692850
H	5.180810	0.676110	-1.925342

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	1.764061
S1	C11	1.767422
O2	C12	1.341452
O2	C8	1.438469
O3	C12	1.203025
O4	C21	1.424987
O4	C18	1.325009
O5	C22	1.424412
O5	C19	1.324625
N6	C17	1.313586
N6	C18	1.328289
N7	C17	1.321374
N7	C19	1.327140
C8	C13	1.512181
C8	C9	1.494894
C8	H23	1.093101
C9	C10	1.383346
C9	C14	1.381759
C10	C12	1.471318
C10	C11	1.391063
C11	C15	1.388999
C13	H25	1.089659
C13	H24	1.089645
C13	H26	1.089680
C14	C16	1.388276
C14	H27	1.082014
C15	H28	1.081363
C15	C16	1.391869
C16	H29	1.081755
C18	C20	1.385945
C19	C20	1.388732
C20	H30	1.080435
C21	H33	1.089851
C21	H31	1.090235
C21	H32	1.086593
C22	H36	1.089690
C22	H35	1.086663
C22	H34	1.089849

Solvation input


CPCM Dielectric	-0.04082803Eh
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	-1388.75387222	Eh
Nuclear Repulsion	1923.41692016	Eh
Electronic Energy	-3312.17079238	Eh
One Electron Energy	-5723.32918755	Eh
Two Electron Energy	2411.15839517	Eh
Potential Energy	-2772.79552639	Eh
Kinetic Energy	1384.04165416	Eh
Virial Ratio	2.00340468
Dispersion correction	-0.016286258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.59104	5.11442	-1.47662
y	3.74486	-1.93399	1.81087
z	8.25705	-5.36670	2.89035
μ [Debye]			9.44708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.75387222	Eh
Final Single Point Energy	-1388.77015848
CPCM Dielectric	-0.04082803	Eh
Nuclear Repulsion	1923.41692016	Eh
Dispersion correction	-0.016286258	Eh

Report data

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