/GSH GSH-H_tc_072_OptFreq

Title:	/GSH GSH-H_tc_072_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302770
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_072_OptFreq
N	-2.605646	1.600006	1.707826
H	-3.385976	1.326070	2.284494
C	-1.936561	2.844914	2.036142
H	-2.229124	3.136573	3.042292
C	-2.270409	3.964912	1.057133
O	-1.991142	3.935816	-0.114288
C	-2.207085	0.638209	0.835605
C	-1.094613	0.962453	-0.162940
O	-2.737188	-0.456287	0.790785
N	-0.191426	-0.170936	-0.194426
H	-0.515464	1.836826	0.115545
C	-1.768910	1.204792	-1.518220
H	-0.620576	-1.083535	-0.193867
H	-2.192332	0.271696	-1.891732
H	-2.576394	1.923998	-1.405271
O	-2.898439	4.984870	1.646802
H	-3.067924	5.663994	0.978534
H	-0.852551	2.717215	2.028980
S	-0.663965	1.819611	-2.810790
H	-0.238042	2.910186	-2.161399
C	1.139329	-0.038009	-0.039111
O	1.700298	1.042754	0.080172
C	1.944361	-1.334767	-0.044431
H	1.838061	-1.802508	0.937433
H	1.539410	-2.031934	-0.779521
C	3.423870	-1.041541	-0.281491
H	4.023470	-1.905044	0.015891
H	3.690637	-0.192805	0.353611
C	3.793949	-0.691588	-1.731102
H	3.822056	-1.584436	-2.355480
N	5.155990	-0.043256	-1.748872
H	4.940982	0.957111	-1.962614
H	5.633939	-0.122553	-0.853171
C	2.895666	0.357641	-2.400501
O	3.312181	1.474751	-2.602676
O	1.729959	-0.135603	-2.716921
H	1.049758	0.579166	-2.880571
H	5.762629	-0.406696	-2.481469

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	1.450952
N1	C7	1.358188
N1	H2	1.008217
C3	C5	1.524568
C3	H18	1.091529
C3	H4	1.087656
C5	O16	1.335083
C5	O6	1.204601
C7	C8	1.529647
C7	O9	1.216939
C8	C12	1.533032
C8	N10	1.449589
C8	H11	1.085125
N10	C21	1.346366
N10	H13	1.008468
C12	S19	1.808215
C12	H14	1.090626
C12	H15	1.087219
O16	H17	0.967738
S19	H20	1.338833
C21	C23	1.526331
C21	O22	1.223505
C23	C26	1.526802
C23	H24	1.092766
C23	H25	1.091047
C26	C29	1.536489
C26	H28	1.093102
C26	H27	1.092517
C29	C34	1.534891
C29	N31	1.508577
C29	H30	1.089869
N31	H32	1.045298
N31	H33	1.018334
N31	H38	1.018233
C34	O36	1.304716
C34	O35	1.209254
O36	H37	1.000175

Total SCF energy

	Value	Units
Total Energy	-1406.23531840	Eh
Nuclear Repulsion	1876.50223916	Eh
Electronic Energy	-3282.73755756	Eh
One Electron Energy	-5638.39619218	Eh
Two Electron Energy	2355.65863462	Eh
Potential Energy	-2807.72164088	Eh
Kinetic Energy	1401.48632247	Eh
Virial Ratio	2.00338854
Dispersion correction	-0.080837128	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.23375	-7.10395	5.12980
y	-7.48386	5.91414	-1.56972
z	2.86630	-2.89333	-0.02704
μ [Debye]			13.63587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2353184	Eh
Final Single Point Energy	-1406.31731361
Nuclear Repulsion	1876.50223916	Eh
Zero point vibrational energy	0.31048461	Eh
Dispersion correction	-0.080837128	Eh


Total enthalpy	-1405.9838027	Eh
Final Gibbs free energy	-1406.05424231	Eh

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