/GSH GSH-H_ct_208_OptFreq

Title:	/GSH GSH-H_ct_208_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302929
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_208_OptFreq
N	-1.283819	-2.273546	1.820333
H	-1.687320	-1.408778	2.136021
C	-1.038240	-3.334388	2.774694
H	-1.640896	-3.158079	3.666370
C	0.424755	-3.399625	3.182776
O	1.057492	-4.431195	3.265978
C	-0.751071	-2.348226	0.581868
C	-0.944879	-1.107374	-0.306354
O	-0.137008	-3.336763	0.205134
N	0.003075	-0.041335	0.024355
H	-1.931354	-0.701816	-0.074234
C	-0.945894	-1.485496	-1.786516
H	-0.367526	0.896670	-0.006906
H	-1.060574	-0.576299	-2.377377
H	-0.009588	-1.956893	-2.078111
O	0.936817	-2.198207	3.423622
H	1.879917	-2.280187	3.651132
H	-1.304919	-4.299869	2.350415
S	-2.334360	-2.550976	-2.231536
H	-1.855194	-3.666099	-1.670320
C	1.374174	-0.043931	0.021269
O	2.007512	0.988873	0.055167
C	2.070273	-1.394921	0.052751
H	1.707231	-1.917350	0.936578
H	1.735700	-1.984428	-0.803062
C	3.586890	-1.260253	0.118207
H	3.860097	-0.541491	0.889542
H	4.001431	-0.879011	-0.818000
C	4.246851	-2.589209	0.486622
H	5.329529	-2.486465	0.566243
N	3.978977	-3.623734	-0.588599
H	2.974940	-3.817778	-0.637836
H	4.300654	-3.292405	-1.498305
C	3.679890	-3.110815	1.808155
O	3.685126	-2.428962	2.796787
O	3.149714	-4.316772	1.683990
H	2.548865	-4.517209	2.452145
H	4.434785	-4.511512	-0.373857

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	1.447929
N1	C7	1.350257
N1	H2	1.005135
C3	C5	1.520244
C3	H4	1.090580
C3	H18	1.087789
C5	O16	1.328013
C5	O6	1.213019
C7	C8	1.538250
C7	O9	1.223196
C8	C12	1.527697
C8	N10	1.464385
C8	H11	1.091554
N10	C21	1.371105
N10	H13	1.009047
C12	S19	1.805859
C12	H14	1.090370
C12	H15	1.088077
O16	H17	0.973611
S19	H20	1.337185
C21	C23	1.520105
C21	O22	1.212003
C23	C26	1.523991
C23	H25	1.091730
C23	H24	1.088982
C26	C29	1.528856
C26	H28	1.092554
C26	H27	1.089137
C29	C34	1.529695
C29	N31	1.515948
C29	H30	1.090453
N31	H32	1.023801
N31	H38	1.020796
N31	H33	1.020206
C34	O36	1.323192
C34	O35	1.200976
O36	H37	0.995619

Total SCF energy

	Value	Units
Total Energy	-1406.21814357	Eh
Nuclear Repulsion	1939.01303650	Eh
Electronic Energy	-3345.23118007	Eh
One Electron Energy	-5761.46580688	Eh
Two Electron Energy	2416.23462681	Eh
Potential Energy	-2806.84450655	Eh
Kinetic Energy	1400.62636298	Eh
Virial Ratio	2.00399234
Dispersion correction	-0.083232567	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.35556	-2.67986	2.67570
y	-0.28906	-1.14682	-1.43588
z	-5.86425	4.70404	-1.16022
μ [Debye]			8.26269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21814357	Eh
Final Single Point Energy	-1406.30798014
Nuclear Repulsion	1939.0130365	Eh
Zero point vibrational energy	0.31089264	Eh
Dispersion correction	-0.083232567	Eh


Total enthalpy	-1405.97287093	Eh
Final Gibbs free energy	-1406.03765766	Eh

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