/GSH GSH-H_tt_245_OptFreq

Title:	/GSH GSH-H_tt_245_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302239
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_245_OptFreq
N	-1.899903	0.734100	2.572051
H	-2.672123	0.379639	2.027849
C	-1.739851	0.252864	3.925082
H	-1.409020	1.047373	4.591810
C	-0.711270	-0.873400	3.952751
O	-0.364777	-1.495120	2.976519
C	-0.789769	1.158911	1.935420
C	-0.772603	1.179329	0.395690
O	0.238902	1.430746	2.539234
N	0.021655	0.012606	0.011644
H	-0.195507	2.060035	0.117320
C	-2.105929	1.220546	-0.344729
H	-0.423738	-0.888855	0.093123
H	-2.704222	2.043532	0.045490
H	-1.904473	1.402957	-1.398840
O	-0.235873	-1.081917	5.175379
H	0.465388	-1.749244	5.119481
H	-2.692911	-0.126872	4.294169
S	-3.022566	-0.347519	-0.191181
H	-4.007513	-0.036958	-1.038970
C	1.359673	0.043795	-0.011952
O	2.003787	1.100533	-0.020795
C	2.093107	-1.280458	0.045565
H	1.495136	-2.090705	-0.372095
H	2.979135	-1.173645	-0.581500
C	2.485416	-1.654612	1.495744
H	3.342443	-2.332584	1.463178
H	1.667579	-2.186329	1.978961
C	2.787155	-0.468011	2.418766
H	1.875069	0.111218	2.588478
N	3.758391	0.488942	1.793799
H	4.636177	0.037911	1.544032
H	3.260796	0.875045	0.930261
C	3.271105	-0.961071	3.771658
O	2.620632	-1.670774	4.483419
O	4.503701	-0.516731	4.066716
H	4.755386	-0.856352	4.937809
H	3.975238	1.255752	2.427836

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	1.444956
N1	C7	1.348392
N1	H2	1.009020
C3	C5	1.525521
C3	H18	1.090297
C3	H4	1.088678
C5	O16	1.328270
C5	O6	1.208148
C7	C8	1.539961
C7	O9	1.223376
C8	C12	1.525673
C8	N10	1.462730
C8	H11	1.089116
N10	C21	1.338589
N10	H13	1.008784
C12	S19	1.822808
C12	H14	1.089739
C12	H15	1.088581
O16	H17	0.969648
S19	H20	1.336157
C21	C23	1.514886
C21	O22	1.237601
C23	C26	1.548198
C23	H25	1.090718
C23	H24	1.090188
C26	C29	1.533309
C26	H27	1.093253
C26	H28	1.088613
C29	C34	1.519089
C29	N31	1.499881
C29	H30	1.093714
N31	H33	1.068819
N31	H38	1.018343
N31	H32	1.017998
C34	O36	1.343053
C34	O35	1.197246
O36	H37	0.968241

Total SCF energy

	Value	Units
Total Energy	-1406.24531372	Eh
Nuclear Repulsion	1953.29288692	Eh
Electronic Energy	-3359.53820064	Eh
One Electron Energy	-5790.93797481	Eh
Two Electron Energy	2431.39977417	Eh
Potential Energy	-2806.92414747	Eh
Kinetic Energy	1400.67883375	Eh
Virial Ratio	2.00397413
Dispersion correction	-0.084398934	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.49351	-1.38081	2.11270
y	0.55690	-0.47644	0.08046
z	-5.86601	5.23804	-0.62797
μ [Debye]			5.60598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24531372	Eh
Final Single Point Energy	-1406.3361929
Nuclear Repulsion	1953.29288692	Eh
Zero point vibrational energy	0.3113035	Eh
Dispersion correction	-0.084398934	Eh


Total enthalpy	-1406.00085555	Eh
Final Gibbs free energy	-1406.06537529	Eh

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