pyriftalid_CONF26_octanol

Title:	pyriftalid_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429480
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_CONF26_octanol
S	-0.556531	-0.575631	1.538656
O	-3.529847	-0.902681	-1.974630
O	-2.436843	-2.173815	-0.518873
O	3.335196	1.165370	-1.005542
O	4.021599	-1.958946	2.360314
N	1.554039	0.354070	0.177676
N	1.904710	-1.229341	1.894796
C	-3.683182	0.482592	-2.322864
C	-2.793176	1.185342	-1.347103
C	-2.185853	0.242680	-0.537662
C	-1.291527	0.616726	0.459256
C	-2.678713	-1.082489	-0.955116
C	-3.310403	0.699018	-3.772603
C	-2.532834	2.534318	-1.198644
C	-1.041510	1.972564	0.626774
C	-1.647697	2.914664	-0.199083
C	1.156620	-0.447577	1.138727
C	2.862141	0.379817	-0.052380
C	3.207631	-1.197778	1.649384
C	3.765181	-0.390326	0.665559
C	2.426833	1.979412	-1.739791
C	3.472470	-2.791563	3.376781
H	-4.731874	0.746492	-2.159687
H	-3.958414	0.120475	-4.430871
H	-3.432721	1.751289	-4.029036
H	-2.273966	0.418265	-3.960591
H	-3.004600	3.274950	-1.831182
H	-0.368459	2.303441	1.406282
H	-1.428459	3.963295	-0.046962
H	4.827991	-0.365229	0.472266
H	1.689698	1.382878	-2.278168
H	3.036093	2.525580	-2.455999
H	1.908640	2.691410	-1.096026
H	2.958994	-2.210689	4.143338
H	4.320289	-3.303668	3.825010
H	2.784043	-3.530936	2.966557

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	1.768343
S1	C17	1.763867
O2	C12	1.340212
O2	C8	1.436579
O3	C12	1.199917
O4	C18	1.322646
O4	C21	1.423696
O5	C19	1.321871
O5	C22	1.424078
N6	C18	1.328427
N6	C17	1.313088
N7	C19	1.326208
N7	C17	1.320013
C8	C13	1.512464
C8	H23	1.093629
C8	C9	1.496021
C9	C14	1.381866
C9	C10	1.382985
C10	C12	1.474195
C10	C11	1.390530
C11	C15	1.388837
C13	H25	1.089951
C13	H26	1.090121
C13	H24	1.089930
C14	C16	1.388255
C14	H27	1.082221
C15	H28	1.081716
C15	C16	1.391781
C16	H29	1.082050
C18	C20	1.387097
C19	C20	1.389515
C20	H30	1.080536
C21	H32	1.087406
C21	H33	1.090825
C21	H31	1.090445
C22	H36	1.090361
C22	H35	1.087179
C22	H34	1.090267

Solvation input


CPCM Dielectric	-0.03350513Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1388.75828395	Eh
Nuclear Repulsion	1932.58667210	Eh
Electronic Energy	-3321.34495605	Eh
One Electron Energy	-5741.60539415	Eh
Two Electron Energy	2420.26043809	Eh
Potential Energy	-2772.82271054	Eh
Kinetic Energy	1384.06442659	Eh
Virial Ratio	2.00339136
Dispersion correction	-0.016413136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.07953	-2.08214	-0.00261
y	9.01646	-5.71733	3.29913
z	-8.94081	7.83355	-1.10726
μ [Debye]			8.84541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.75828395	Eh
Final Single Point Energy	-1388.77469709
CPCM Dielectric	-0.03350513	Eh
Nuclear Repulsion	1932.5866721	Eh
Dispersion correction	-0.016413136	Eh

Report data

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