PYRITINOL_1

Title:	PYRITINOL_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285812
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H17N2O4S2
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
PYRITINOL_1
C	-6.072503	0.348808	-0.069032
C	-4.131980	1.632778	-0.566959
C	-3.289742	0.696665	-0.025833
C	-3.877159	-0.473389	0.486544
C	-5.270281	-0.632789	0.478596
H	-3.778525	2.560290	-0.993204
C	-7.554552	0.233749	-0.126508
H	-7.962392	0.157675	0.881682
H	-8.006991	1.088436	-0.626282
H	-7.837816	-0.675953	-0.655898
O	-5.853821	-1.723335	0.978909
H	-5.187789	-2.339707	1.301710
O	-3.195506	-1.475764	1.020995
H	-2.264055	-1.458841	0.731192
C	-1.810828	0.940220	0.062646
H	-1.554747	1.895362	-0.390944
H	-1.496138	0.962540	1.107119
S	-0.885076	-0.411642	-0.756203
N	-5.460050	1.438241	-0.573702
S	0.900278	-0.411475	0.216487
C	1.922509	0.776087	-0.732460
C	3.334662	0.637612	-0.259246
H	1.559506	1.785234	-0.551743
H	1.816272	0.540395	-1.791525
C	3.936823	1.626209	0.507011
C	4.111210	-0.473884	-0.581068
H	3.367442	2.508012	0.787443
N	5.192754	1.582247	0.919160
C	5.431669	-0.522728	-0.159955
O	3.673861	-1.526578	-1.326264
C	5.944696	0.532745	0.595974
O	6.225814	-1.572862	-0.458829
H	2.729980	-1.658890	-1.210994
C	7.363420	0.492014	1.066678
H	5.717808	-2.215497	-0.960827
H	7.573143	1.379687	1.656780
H	7.546728	-0.399132	1.668624
H	8.050174	0.447187	0.220108
H	-6.045547	2.153339	-0.980128

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	1.487619
C1	C5	1.380938
C1	N19	1.347833
C2	C3	1.370580
C2	N19	1.342259
C2	H6	1.080229
C3	C15	1.501444
C3	C4	1.405922
C4	C5	1.402234
C4	O13	1.324781
C5	O11	1.334212
C7	H8	1.090215
C7	H10	1.089977
C7	H9	1.088561
O11	H12	0.963179
O13	H14	0.975640
C15	S18	1.831683
C15	H17	1.091078
C15	H16	1.087942
S18	S20	2.033129
N19	H39	1.009631
S20	C21	1.831873
C21	C22	1.495755
C21	H24	1.090163
C21	H23	1.087570
C22	C26	1.393564
C22	C25	1.388190
C25	N28	1.322559
C25	H27	1.086468
C26	C29	1.386843
C26	O30	1.361894
N28	C31	1.330910
C29	C31	1.395940
C29	O32	1.350101
O30	H33	0.960055
C31	C34	1.495326
O32	H35	0.960756
C34	H38	1.091018
C34	H37	1.090909
C34	H36	1.086355

Total SCF energy

	Value	Units
Total Energy	-1750.43156045	Eh
Nuclear Repulsion	1982.42653345	Eh
Electronic Energy	-3732.85809391	Eh
One Electron Energy	-6319.87913171	Eh
Two Electron Energy	2587.02103780	Eh
Potential Energy	-3494.73762028	Eh
Kinetic Energy	1744.30605983	Eh
Virial Ratio	2.00351171
Dispersion correction	-0.016585034	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63841	-2.40742	-8.04583
y	6.64632	-5.51411	1.13220
z	0.23502	-1.08697	-0.85194
μ [Debye]			20.76558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1750.43156045	Eh
Nuclear Repulsion	1982.42653345	Eh
Zero point vibrational energy	0.30762021	Eh
Dispersion correction	-0.016585034	Eh

Report data

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