/GSH GSH-H_tt_165_OptFreq

Title:	/GSH GSH-H_tt_165_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302317
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_165_OptFreq
N	-0.956422	2.275112	-2.611062
H	-0.716802	3.105987	-2.083219
C	-1.088042	2.342731	-4.039439
H	-1.851223	1.638846	-4.380071
C	0.173085	2.010905	-4.811615
O	1.206368	1.568022	-4.362471
C	-0.881928	1.078880	-1.994109
C	-0.925513	1.041168	-0.451343
O	-0.874515	0.020486	-2.598853
N	-0.010844	-0.002685	0.008843
H	-1.916021	0.616374	-0.266225
C	-0.900997	2.329410	0.395145
H	-0.385300	-0.935218	-0.043280
H	-1.915498	2.729795	0.420726
H	-0.654330	2.039430	1.415530
O	0.012778	2.272604	-6.105041
H	0.822448	2.028660	-6.573782
H	-1.410249	3.341806	-4.333037
S	0.098674	3.766845	-0.071157
H	1.267925	3.126472	-0.170872
C	1.332262	0.097888	-0.054323
O	1.932411	1.150969	-0.212018
C	2.089695	-1.214733	0.114201
H	1.871374	-1.617033	1.105849
H	1.718479	-1.939072	-0.614600
C	3.593713	-0.999536	-0.015617
H	4.121590	-1.825527	0.468048
H	3.848346	-0.071479	0.502861
C	4.108673	-0.907000	-1.456233
H	4.060642	-1.877760	-1.949498
N	5.544936	-0.446495	-1.429525
H	5.477090	0.525471	-1.819821
H	5.932264	-0.432720	-0.488186
C	3.430398	0.141410	-2.356209
O	4.038340	1.148545	-2.650454
O	2.253523	-0.233182	-2.756568
H	1.804198	0.472866	-3.298969
H	6.153538	-0.998432	-2.030246

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	1.436021
N1	C7	1.348018
N1	H2	1.013109
C3	C5	1.515522
C3	H4	1.092671
C3	H18	1.090031
C5	O16	1.329336
C5	O6	1.210599
C7	C8	1.543842
C7	O9	1.219003
C8	C12	1.541658
C8	N10	1.462197
C8	H11	1.093538
N10	C21	1.348347
N10	H13	1.006256
C12	S19	1.811905
C12	H14	1.090951
C12	H15	1.089091
O16	H17	0.966847
S19	H20	1.336850
C21	C23	1.524821
C21	O22	1.222304
C23	C26	1.524871
C23	H25	1.092529
C23	H24	1.092188
C26	C29	1.532684
C26	H28	1.093136
C26	H27	1.093091
C29	C34	1.539213
C29	N31	1.508519
C29	H30	1.089951
N31	H32	1.049596
N31	H33	1.018004
N31	H38	1.017790
C34	O36	1.298322
C34	O35	1.212639
O36	H37	0.997294

Total SCF energy

	Value	Units
Total Energy	-1406.23411177	Eh
Nuclear Repulsion	1934.16814727	Eh
Electronic Energy	-3340.40225904	Eh
One Electron Energy	-5753.99370645	Eh
Two Electron Energy	2413.59144741	Eh
Potential Energy	-2806.88770098	Eh
Kinetic Energy	1400.65358921	Eh
Virial Ratio	2.00398423
Dispersion correction	-0.081110898	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.59899	-2.72989	3.86909
y	-8.42884	5.78294	-2.64590
z	7.76945	-7.13356	0.63589
μ [Debye]			12.02328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23411177	Eh
Nuclear Repulsion	1934.16814727	Eh
Zero point vibrational energy	0.31058907	Eh
Dispersion correction	-0.081110898	Eh

Report data

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