/GSH GSH-H_cc_114_OptFreq

Title:	/GSH GSH-H_cc_114_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303391
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_cc_114_OptFreq
N	-2.082198	-0.800348	-1.988633
H	-3.003548	-0.731174	-2.395423
C	-0.988209	-0.255846	-2.771619
H	-1.357083	-0.108407	-3.789107
C	0.216532	-1.179352	-2.878167
O	1.329863	-0.768943	-3.053384
C	-2.165919	-1.013413	-0.627664
C	-0.881568	-1.106045	0.229247
O	-3.241787	-1.213848	-0.115106
N	0.015791	0.013970	-0.001650
H	-0.367677	-2.020015	-0.068574
C	-1.288511	-1.224726	1.703537
H	-0.370203	0.939695	0.128097
H	-1.908957	-0.380181	1.998124
H	-1.900530	-2.114795	1.832403
O	-0.031670	-2.491092	-2.753208
H	-0.981841	-2.628982	-2.634407
H	-0.628202	0.708661	-2.418329
S	0.108336	-1.386331	2.837344
H	0.379075	-0.082713	2.966356
C	1.360055	0.018566	-0.076666
O	1.936907	1.117152	-0.086649
C	2.124648	-1.286534	-0.132273
H	2.228434	-1.629965	0.900745
H	1.532142	-2.044008	-0.640919
C	3.483574	-1.224087	-0.838940
H	3.378317	-0.753729	-1.818655
H	3.793001	-2.253409	-1.022529
C	4.626536	-0.557155	-0.063704
H	4.628069	-0.878194	0.978750
N	4.499104	0.928192	-0.105837
H	4.968759	1.376158	0.677325
H	4.956500	1.261632	-0.959014
C	5.970442	-0.892221	-0.702473
O	6.596496	-0.088815	-1.341262
O	6.321694	-2.152700	-0.481238
H	7.161731	-2.330569	-0.928842
H	3.444258	1.156149	-0.105254

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	1.451331
N1	C7	1.380088
N1	H2	1.009529
C3	C5	1.521715
C3	H4	1.092286
C3	H18	1.088436
C5	O16	1.340851
C5	O6	1.199434
C7	C8	1.546750
C7	O9	1.208463
C8	C12	1.534020
C8	N10	1.453616
C8	H11	1.090010
N10	C21	1.346363
N10	H13	1.011332
C12	S19	1.806327
C12	H14	1.088573
C12	H15	1.087840
O16	H17	0.967446
S19	H20	1.337671
C21	C23	1.513599
C21	O22	1.240866
C23	C26	1.532957
C23	H24	1.093546
C23	H25	1.087911
C26	C29	1.533672
C26	H27	1.091859
C26	H28	1.090392
C29	C34	1.525247
C29	N31	1.491399
C29	H30	1.090770
N31	H38	1.079196
N31	H33	1.023867
N31	H32	1.017149
C34	O36	1.327076
C34	O35	1.202271
O36	H37	0.968323

Total SCF energy

	Value	Units
Total Energy	-1406.23233250	Eh
Nuclear Repulsion	1864.12992925	Eh
Electronic Energy	-3270.36226175	Eh
One Electron Energy	-5611.65591995	Eh
Two Electron Energy	2341.29365820	Eh
Potential Energy	-2806.87427831	Eh
Kinetic Energy	1400.64194581	Eh
Virial Ratio	2.00399130
Dispersion correction	-0.082176916	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.44677	0.44492	1.89169
y	1.93848	-1.02901	0.90947
z	0.92065	-0.86687	0.05378
μ [Debye]			5.33688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2323325	Eh
Final Single Point Energy	-1406.31968888
Nuclear Repulsion	1864.12992925	Eh
Zero point vibrational energy	0.310203	Eh
Dispersion correction	-0.082176916	Eh


Total enthalpy	-1405.98566313	Eh
Final Gibbs free energy	-1406.05139652	Eh

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