/GSH GSH-H_tc_269_OptFreq

Title:	/GSH GSH-H_tc_269_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302582
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_tc_269_OptFreq
N	-0.749012	1.551983	2.518670
H	-0.696752	2.254887	3.241945
C	-1.520122	0.373415	2.848270
H	-1.332846	-0.431224	2.144400
C	-3.027088	0.594731	2.908178
O	-3.832352	-0.128212	2.384849
C	-0.583306	2.106156	1.275977
C	-0.749697	1.234215	0.011221
O	-0.258509	3.262826	1.140320
N	0.034688	-0.002114	0.055267
H	-0.334748	1.870300	-0.770484
C	-2.197461	0.882763	-0.335109
H	-0.447657	-0.884261	0.001825
H	-2.228438	0.524314	-1.364776
H	-2.580893	0.100657	0.319966
O	-3.335534	1.669234	3.640801
H	-4.295925	1.778321	3.632958
H	-1.205285	0.019822	3.832939
S	-3.237928	2.355717	-0.151053
H	-4.395469	1.697807	-0.278261
C	1.366544	0.005848	0.066207
O	1.984073	1.084012	0.095092
C	2.072153	-1.331968	0.004127
H	1.429365	-2.100819	0.436446
H	2.185818	-1.593931	-1.051242
C	3.432726	-1.395999	0.712388
H	3.728318	-2.444338	0.748496
H	3.337755	-1.063574	1.749773
C	4.605939	-0.647892	0.068942
H	5.531643	-0.980100	0.545754
N	4.498857	0.830503	0.267864
H	3.431871	1.076225	0.161650
H	4.799375	1.098424	1.201866
C	4.770017	-0.985049	-1.411604
O	4.514144	-2.059083	-1.866357
O	5.271779	0.048235	-2.107180
H	5.406336	-0.224501	-3.026286
H	5.060410	1.336010	-0.415683

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	1.446468
N1	C7	1.370712
N1	H2	1.009917
C3	C5	1.524308
C3	H18	1.092576
C3	H4	1.085334
C5	O16	1.336575
C5	O6	1.202069
C7	C8	1.545178
C7	O9	1.209042
C8	C12	1.529537
C8	N10	1.464824
C8	H11	1.089885
N10	C21	1.331925
N10	H13	1.006825
C12	S19	1.812744
C12	H14	1.090715
C12	H15	1.089878
O16	H17	0.966598
S19	H20	1.337508
C21	C23	1.513767
C21	O22	1.242825
C23	C26	1.535217
C23	H25	1.093320
C23	H24	1.091425
C26	C29	1.533009
C26	H28	1.093478
C26	H27	1.089813
C29	C34	1.527289
C29	N31	1.495556
C29	H30	1.092996
N31	H32	1.100054
N31	H38	1.018880
N31	H33	1.017080
C34	O36	1.342858
C34	O35	1.194077
O36	H37	0.968115

Total SCF energy

	Value	Units
Total Energy	-1406.22623523	Eh
Nuclear Repulsion	1815.79627710	Eh
Electronic Energy	-3222.02251234	Eh
One Electron Energy	-5516.23624205	Eh
Two Electron Energy	2294.21372971	Eh
Potential Energy	-2806.85376058	Eh
Kinetic Energy	1400.62752534	Eh
Virial Ratio	2.00399729
Dispersion correction	-0.079570383	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.10461	-4.59460	4.51001
y	-8.15705	6.26737	-1.88968
z	0.99640	-1.01677	-0.02037
μ [Debye]			12.42924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22623523	Eh
Final Single Point Energy	-1406.31005941
Nuclear Repulsion	1815.7962771	Eh
Zero point vibrational energy	0.30943468	Eh
Dispersion correction	-0.079570383	Eh


Total enthalpy	-1405.97727669	Eh
Final Gibbs free energy	-1406.04374809	Eh

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