PYRITINOL_5

Title:	PYRITINOL_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285808
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H17N2O4S2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
PYRITINOL_5
C	-1.437396	2.504566	-0.106269
C	-0.168314	0.853561	-1.244436
C	-1.184946	-0.063965	-1.188548
C	-2.374416	0.333147	-0.563794
C	-2.502646	1.629066	-0.042693
H	0.787156	0.631988	-1.696771
C	-1.483821	3.873128	0.475459
H	-0.518452	4.370875	0.402299
H	-2.231283	4.475986	-0.040979
H	-1.780432	3.823824	1.522814
O	-3.628148	2.037066	0.552064
H	-4.277526	1.326408	0.556851
O	-3.440810	-0.444056	-0.418205
H	-3.223515	-1.380967	-0.560473
C	-0.977116	-1.427148	-1.766593
H	-1.627426	-1.591133	-2.629966
H	0.051739	-1.533802	-2.101879
S	-1.395169	-2.831756	-0.667085
N	-0.314853	2.073773	-0.713745
S	-0.864978	-2.332050	1.227655
C	0.945212	-2.534782	1.302332
C	1.725522	-1.423996	0.668624
H	1.203989	-3.496701	0.864246
H	1.143997	-2.602448	2.375818
C	2.569199	-1.660538	-0.408833
C	1.651590	-0.106694	1.117815
H	2.657498	-2.668039	-0.804821
N	3.302957	-0.731693	-1.006624
C	2.436882	0.864385	0.512406
O	0.839357	0.330751	2.112937
C	3.265485	0.519128	-0.551819
O	2.332550	2.172244	0.886718
H	0.114422	-0.283172	2.260578
C	4.107163	1.555432	-1.229514
H	1.913275	2.214624	1.750835
H	4.753938	2.060047	-0.511559
H	4.714078	1.079805	-1.994535
H	3.492618	2.329287	-1.695461
H	0.493655	2.682591	-0.696811

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C7	1.487792
C1	C5	1.380326
C1	N19	1.347113
C2	C3	1.370590
C2	N19	1.338665
C2	H6	1.080104
C3	C15	1.495191
C3	C4	1.401019
C4	C5	1.402639
C4	O13	1.327568
C5	O11	1.336770
C7	H9	1.090342
C7	H10	1.089661
C7	H8	1.088596
O11	H12	0.962678
O13	H14	0.972245
C15	S18	1.832105
C15	H16	1.093255
C15	H17	1.087352
S18	S20	2.029987
N19	H39	1.012241
S20	C21	1.823037
C21	C22	1.498104
C21	H24	1.093831
C21	H23	1.088197
C22	C26	1.393744
C22	C25	1.388761
C25	N28	1.326087
C25	H27	1.086122
C26	C29	1.387875
C26	O30	1.356963
N28	C31	1.331467
C29	C31	1.392250
C29	O32	1.364364
O30	H33	0.961369
C31	C34	1.497204
O32	H35	0.961398
C34	H38	1.092531
C34	H36	1.090144
C34	H37	1.086197

Total SCF energy

	Value	Units
Total Energy	-1750.43908944	Eh
Nuclear Repulsion	2292.86057505	Eh
Electronic Energy	-4043.29966449	Eh
One Electron Energy	-6937.73378634	Eh
Two Electron Energy	2894.43412184	Eh
Potential Energy	-3494.77635237	Eh
Kinetic Energy	1744.33726292	Eh
Virial Ratio	2.00349808
Dispersion correction	-0.025806150	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.51174	-8.94196	-1.43022
y	11.44743	-10.13124	1.31619
z	-3.01065	2.75690	-0.25375
μ [Debye]			4.98235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1750.43908944	Eh
Final Single Point Energy	-1750.46942503
Nuclear Repulsion	2292.86057505	Eh
Zero point vibrational energy	0.30814764	Eh
Dispersion correction	-0.025806150	Eh


Total enthalpy	-1750.13829564	Eh
Final Gibbs free energy	-1750.20911807	Eh

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