/GSH GSH-H_ct_232_OptFreq

Title:	/GSH GSH-H_ct_232_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302907
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_ct_232_OptFreq
N	-1.993875	-0.641880	1.531277
H	-2.302319	-1.529535	1.175149
C	-2.377922	0.572046	0.821718
H	-3.105079	0.318319	0.055842
C	-1.137573	1.157439	0.139720
O	-0.893226	1.031183	-1.029275
C	-1.273795	-0.601211	2.667277
C	-0.819027	-1.950786	3.240193
O	-0.929842	0.451417	3.192300
N	0.592088	-1.904904	3.579677
H	-0.996124	-2.739856	2.503579
C	-1.620643	-2.269444	4.504754
H	0.836257	-1.861592	4.557293
H	-1.221132	-3.164992	4.979219
H	-1.522431	-1.439709	5.207353
O	-0.272677	1.772953	0.958542
H	-0.518364	1.615031	1.895102
H	-2.813358	1.289174	1.519708
S	-3.388360	-2.465933	4.195505
H	-3.328463	-3.717826	3.725993
C	1.634206	-1.663149	2.740330
O	2.770208	-1.515349	3.151902
C	1.335032	-1.630209	1.246778
H	1.134059	-2.658509	0.933050
H	0.433243	-1.061803	1.027961
C	2.504409	-1.089541	0.430539
H	2.355548	-1.391775	-0.610345
H	3.437242	-1.525713	0.794874
C	2.615223	0.440492	0.441937
H	1.684657	0.913196	0.129058
N	3.708343	0.845752	-0.517359
H	4.562862	0.938374	0.059970
H	3.845332	0.159023	-1.257145
C	3.091495	1.021538	1.775427
O	4.255654	1.284948	1.948136
O	2.109411	1.216902	2.629657
H	2.477860	1.472873	3.488111
H	3.519014	1.752162	-0.944778

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	1.457595
N1	C7	1.345610
N1	H2	1.004936
C3	C5	1.531755
C3	H18	1.091360
C3	H4	1.086140
C5	O16	1.340661
C5	O6	1.200914
C7	C8	1.535057
C7	O9	1.225552
C8	C12	1.530766
C8	N10	1.452102
C8	H11	1.093890
N10	C21	1.359764
N10	H13	1.008577
C12	S19	1.805288
C12	H15	1.091674
C12	H14	1.089372
O16	H17	0.981043
S19	H20	1.338382
C21	C23	1.523577
C21	O22	1.217266
C23	C26	1.525126
C23	H24	1.093717
C23	H25	1.088205
C26	C29	1.534083
C26	H27	1.094050
C26	H28	1.092320
C29	C34	1.530570
C29	N31	1.509767
C29	H30	1.089631
N31	H32	1.035418
N31	H38	1.019859
N31	H33	1.018649
C34	O36	1.316193
C34	O35	1.206018
O36	H37	0.968617

Total SCF energy

	Value	Units
Total Energy	-1406.22437997	Eh
Nuclear Repulsion	1878.01128033	Eh
Electronic Energy	-3284.23566030	Eh
One Electron Energy	-5640.15613663	Eh
Two Electron Energy	2355.92047633	Eh
Potential Energy	-2807.68777862	Eh
Kinetic Energy	1401.46339865	Eh
Virial Ratio	2.00339715
Dispersion correction	-0.082683748	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.09088	-1.20574	1.88514
y	-5.12694	4.86697	-0.25997
z	-6.51718	3.97781	-2.53937
μ [Debye]			8.06585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22437997	Eh
Final Single Point Energy	-1406.30992808
Nuclear Repulsion	1878.01128033	Eh
Zero point vibrational energy	0.3105164	Eh
Dispersion correction	-0.082683748	Eh


Total enthalpy	-1405.97271778	Eh
Final Gibbs free energy	-1406.04091021	Eh

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