/GSH GSH-H_ct_021_OptFreq

Title:	/GSH GSH-H_ct_021_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303112
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_ct_021_OptFreq
N	-0.842073	-2.826296	-2.182349
H	-1.532219	-3.274710	-1.599102
C	-0.391659	-3.488931	-3.393825
H	0.627705	-3.851308	-3.277908
C	-0.429292	-2.600711	-4.622942
O	0.491098	-2.491954	-5.396938
C	-0.403727	-1.617007	-1.825415
C	-0.849282	-1.123300	-0.437401
O	0.342937	-0.952166	-2.546815
N	-0.009665	-0.027326	-0.000138
H	-0.770736	-1.961094	0.259456
C	-2.306083	-0.631669	-0.432019
H	-0.409553	0.899242	-0.034632
H	-2.512128	-0.221413	0.557255
H	-2.439584	0.171507	-1.157417
O	-1.608137	-2.003310	-4.793521
H	-1.569107	-1.483787	-5.608654
H	-1.049690	-4.338568	-3.581262
S	-3.552029	-1.911719	-0.704718
H	-3.616325	-1.805339	-2.036915
C	1.347181	-0.016459	0.002832
O	1.959078	1.046517	0.019309
C	2.091604	-1.340896	0.013252
H	2.208655	-1.610089	1.067292
H	1.531744	-2.149636	-0.450090
C	3.485031	-1.225706	-0.606759
H	4.011934	-2.168705	-0.461113
H	4.048643	-0.452269	-0.083585
C	3.542279	-0.935354	-2.104051
H	4.584889	-0.791484	-2.394939
N	2.814808	0.335159	-2.468269
H	1.806455	0.117302	-2.567893
H	2.894154	1.018515	-1.704441
C	2.966671	-2.047734	-2.984933
O	2.717261	-3.149065	-2.580552
O	2.794517	-1.603486	-4.224989
H	2.202400	-2.193741	-4.738598
H	3.148053	0.708343	-3.353738

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	1.452457
N1	C7	1.334889
N1	H2	1.008739
C3	C5	1.516931
C3	H18	1.090881
C3	H4	1.088052
C5	O16	1.332539
C5	O6	1.207483
C7	C8	1.539106
C7	O9	1.232858
C8	C12	1.537530
C8	N10	1.448211
C8	H11	1.092556
N10	C21	1.356893
N10	H13	1.009767
C12	S19	1.807007
C12	H14	1.090609
C12	H15	1.090466
O16	H17	0.967403
S19	H20	1.337983
C21	C23	1.519344
C21	O22	1.226624
C23	C26	1.529484
C23	H24	1.094151
C23	H25	1.087285
C26	C29	1.526258
C26	H28	1.090676
C26	H27	1.089994
C29	C34	1.531231
C29	N31	1.508666
C29	H30	1.091948
N31	H32	1.036418
N31	H33	1.027961
N31	H38	1.017042
C34	O36	1.328432
C34	O35	1.199441
O36	H37	0.981223

Total SCF energy

	Value	Units
Total Energy	-1406.24979577	Eh
Nuclear Repulsion	1966.70270078	Eh
Electronic Energy	-3372.95249655	Eh
One Electron Energy	-5816.48722860	Eh
Two Electron Energy	2443.53473205	Eh
Potential Energy	-2806.92289652	Eh
Kinetic Energy	1400.67310075	Eh
Virial Ratio	2.00398144
Dispersion correction	-0.086151646	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.70959	-4.22420	0.48538
y	2.56223	-1.70010	0.86213
z	5.03868	-5.18234	-0.14366
μ [Debye]			2.54117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24979577	Eh
Final Single Point Energy	-1406.34161003
Nuclear Repulsion	1966.70270078	Eh
Zero point vibrational energy	0.3122743	Eh
Dispersion correction	-0.086151646	Eh


Total enthalpy	-1406.0060454	Eh
Final Gibbs free energy	-1406.06981633	Eh

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