pyriftalid_CONF10_water

Title:	pyriftalid_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429474
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_CONF10_water
S	0.420054	2.132735	0.389560
O	-2.178085	-1.499002	1.680663
O	-0.136623	-0.664630	1.959174
O	4.682036	-0.222330	0.336941
O	1.136540	-2.189238	-1.922355
N	2.636070	0.813486	0.305042
N	0.848905	-0.165303	-0.892173
C	-3.415606	-1.171334	1.023121
C	-3.111802	0.124830	0.343110
C	-1.796456	0.461009	0.589970
C	-1.228518	1.609480	0.043217
C	-1.229806	-0.575287	1.463454
C	-3.819973	-2.282198	0.079616
C	-3.930264	0.931994	-0.428977
C	-2.040586	2.420845	-0.735336
C	-3.377346	2.086941	-0.958187
C	1.391753	0.756478	-0.129921
C	3.416546	-0.199391	-0.052566
C	1.631324	-1.190988	-1.204341
C	2.958794	-1.267048	-0.812302
C	5.179053	0.838196	1.146960
C	-0.251592	-2.174862	-2.242898
H	-4.172228	-1.041854	1.801042
H	-4.769910	-2.028126	-0.389699
H	-3.077500	-2.426627	-0.705679
H	-3.955145	-3.220140	0.617278
H	-4.964360	0.673287	-0.614637
H	-1.636138	3.319990	-1.181022
H	-3.985425	2.742131	-1.567418
H	3.592129	-2.102680	-1.073200
H	5.148457	1.794417	0.624905
H	6.213746	0.583505	1.360193
H	4.632042	0.922054	2.085642
H	-0.870014	-2.102918	-1.347699
H	-0.448992	-3.121550	-2.738560
H	-0.503092	-1.358040	-2.919305

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	1.762993
S1	C11	1.763955
O2	C12	1.341515
O2	C8	1.439162
O3	C12	1.203648
O4	C18	1.324276
O4	C21	1.424034
O5	C19	1.325465
O5	C22	1.424733
N6	C18	1.327760
N6	C17	1.319381
N7	C17	1.313542
N7	C19	1.327275
C8	C9	1.494909
C8	H23	1.092887
C8	C13	1.512525
C9	C10	1.379888
C9	C14	1.384743
C10	C11	1.393010
C10	C12	1.469005
C11	C15	1.387052
C13	H26	1.089535
C13	H25	1.090328
C13	H24	1.089582
C14	H27	1.082014
C14	C16	1.385527
C15	H28	1.081978
C15	C16	1.395737
C16	H29	1.081756
C18	C20	1.388030
C19	C20	1.386238
C20	H30	1.080491
C21	H31	1.089879
C21	H32	1.086704
C21	H33	1.089668
C22	H36	1.089944
C22	H35	1.086676
C22	H34	1.090414

Solvation input


CPCM Dielectric	-0.04045605Eh
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	-1388.75581742	Eh
Nuclear Repulsion	1998.19374995	Eh
Electronic Energy	-3386.94956738	Eh
One Electron Energy	-5873.60967449	Eh
Two Electron Energy	2486.66010711	Eh
Potential Energy	-2772.81578327	Eh
Kinetic Energy	1384.05996585	Eh
Virial Ratio	2.00339281
Dispersion correction	-0.018450768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.94017	4.99651	-2.94366
y	-7.08904	7.25091	0.16187
z	-6.01082	4.31192	-1.69890
μ [Debye]			8.64869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.75581742	Eh
Final Single Point Energy	-1388.77426819
CPCM Dielectric	-0.04045605	Eh
Nuclear Repulsion	1998.19374995	Eh
Dispersion correction	-0.018450768	Eh

Report data

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