/GSH GSH-H_tt_270_OptFreq

Title:	/GSH GSH-H_tt_270_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302217
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_270_OptFreq
N	-0.871373	3.139663	1.765553
H	-1.181348	3.664788	0.965038
C	-0.684820	3.853027	3.014458
H	-1.360789	3.474388	3.784919
C	-0.924883	5.343590	2.893358
O	-0.712683	6.111631	3.783947
C	-0.580123	1.837405	1.659049
C	-0.912874	1.206848	0.294557
O	-0.146069	1.166463	2.587546
N	-0.033266	0.084077	0.060756
H	-0.785701	1.950773	-0.496734
C	-2.371113	0.728549	0.342578
H	-0.460338	-0.798861	-0.174018
H	-2.525819	0.134770	1.245921
H	-3.033281	1.590784	0.399591
O	-1.409855	5.703109	1.686095
H	-1.544629	6.660552	1.697239
H	0.330026	3.713615	3.388997
S	-2.854885	-0.353616	-1.020028
H	-2.658369	0.524834	-2.011676
C	1.290962	0.192788	0.156972
O	1.853165	1.288137	0.297955
C	2.095039	-1.087043	0.220192
H	1.589609	-1.913054	-0.280562
H	3.033869	-0.914568	-0.308163
C	2.353851	-1.478344	1.692421
H	3.164848	-2.210173	1.729273
H	1.467315	-1.967963	2.098114
C	2.673820	-0.297486	2.620347
H	1.785829	0.327195	2.749630
N	3.719875	0.582881	2.014947
H	4.551353	0.048886	1.764954
H	3.258902	1.034898	1.179471
C	3.210278	-0.775436	3.964810
O	4.374738	-0.682155	4.231502
O	2.323582	-1.318842	4.796386
H	1.415551	-1.211236	4.490253
H	4.023018	1.288508	2.685201

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.450329
N1	C7	1.338673
N1	H2	1.006313
C3	C5	1.514620
C3	H4	1.092663
C3	H18	1.090700
C5	O16	1.349791
C5	O6	1.195017
C7	C8	1.539534
C7	O9	1.225019
C8	C12	1.535427
C8	N10	1.445333
C8	H11	1.093498
N10	C21	1.332162
N10	H13	1.008508
C12	S19	1.806049
C12	H14	1.092033
C12	H15	1.088653
O16	H17	0.966946
S19	H20	1.339275
C21	C23	1.512780
C21	O22	1.239249
C23	C26	1.545173
C23	H25	1.091013
C23	H24	1.090187
C26	C29	1.535530
C26	H27	1.092999
C26	H28	1.090990
C29	C34	1.524403
C29	N31	1.495255
C29	H30	1.093375
N31	H33	1.055858
N31	H38	1.019336
N31	H32	1.019315
C34	O36	1.331555
C34	O35	1.198246
O36	H37	0.964270

Total SCF energy

	Value	Units
Total Energy	-1406.24225538	Eh
Nuclear Repulsion	1828.79834552	Eh
Electronic Energy	-3235.04060090	Eh
One Electron Energy	-5540.58848184	Eh
Two Electron Energy	2305.54788094	Eh
Potential Energy	-2807.72926897	Eh
Kinetic Energy	1401.48701359	Eh
Virial Ratio	2.00339300
Dispersion correction	-0.078426080	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.23448	-2.17903	1.05544
y	-5.59733	4.68371	-0.91362
z	-5.30879	3.41018	-1.89860
μ [Debye]			5.98989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24225538	Eh
Final Single Point Energy	-1406.32163457
Nuclear Repulsion	1828.79834552	Eh
Zero point vibrational energy	0.31011758	Eh
Dispersion correction	-0.078426080	Eh


Total enthalpy	-1405.98794627	Eh
Final Gibbs free energy	-1406.06059287	Eh

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