/GSH GSH-H_ct_198_OptFreq

Title:	/GSH GSH-H_ct_198_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302938
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_198_OptFreq
N	-1.786872	-1.880652	-2.328175
H	-1.509833	-2.800668	-2.036013
C	-2.526206	-1.716418	-3.562287
H	-2.578056	-2.679068	-4.073231
C	-1.920706	-0.714048	-4.529439
O	-2.551161	-0.077611	-5.312936
C	-1.628032	-0.818993	-1.498835
C	-0.936863	-1.085709	-0.157623
O	-1.999380	0.299241	-1.792178
N	0.010392	-0.006144	0.060956
H	-0.405857	-2.033566	-0.168183
C	-1.972077	-1.135457	0.969426
H	-0.387349	0.924986	0.057696
H	-2.512622	-0.190937	1.030368
H	-2.705223	-1.914084	0.752983
O	-0.555120	-0.639763	-4.469086
H	-0.288876	0.061018	-5.081733
H	-3.543394	-1.372236	-3.375146
S	-1.239341	-1.565782	2.562188
H	-0.699883	-0.370142	2.822909
C	1.343973	-0.041713	0.000419
O	1.992857	1.014400	0.075463
C	2.045273	-1.375415	-0.149745
H	2.139548	-1.805718	0.851072
H	1.439739	-2.062846	-0.730806
C	3.434267	-1.276682	-0.790806
H	3.748542	-2.286606	-1.053091
H	4.162478	-0.912991	-0.062114
C	3.561319	-0.402317	-2.049459
H	4.377314	-0.776403	-2.671583
N	3.884931	1.011873	-1.678838
H	3.634236	1.623976	-2.461058
H	3.242849	1.228146	-0.856312
C	2.334501	-0.296632	-2.962911
O	2.067462	0.736959	-3.523515
O	1.659411	-1.425063	-3.068994
H	0.854917	-1.263027	-3.616149
H	4.861384	1.134383	-1.426113

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	1.447971
N1	C7	1.356523
N1	H2	1.004260
C3	C5	1.518802
C3	H4	1.091076
C3	H18	1.090025
C5	O16	1.368936
C5	O6	1.190123
C7	C8	1.532221
C7	O9	1.214247
C8	C12	1.531138
C8	N10	1.452766
C8	H11	1.086514
N10	C21	1.335428
N10	H13	1.012527
C12	S19	1.805262
C12	H15	1.091151
C12	H14	1.089964
O16	H17	0.968151
S19	H20	1.337365
C21	C23	1.514309
C21	O22	1.241796
C23	C26	1.532975
C23	H24	1.093473
C23	H25	1.084834
C26	C29	1.537811
C26	H28	1.092499
C26	H27	1.089729
C29	C34	1.533182
C29	N31	1.497337
C29	H30	1.092166
N31	H33	1.065642
N31	H32	1.024396
N31	H38	1.016041
C34	O36	1.319226
C34	O35	1.205777
O36	H37	0.986329

Total SCF energy

	Value	Units
Total Energy	-1406.24089815	Eh
Nuclear Repulsion	1914.37042438	Eh
Electronic Energy	-3320.61132253	Eh
One Electron Energy	-5712.15458191	Eh
Two Electron Energy	2391.54325938	Eh
Potential Energy	-2806.88497374	Eh
Kinetic Energy	1400.64407559	Eh
Virial Ratio	2.00399589
Dispersion correction	-0.080885997	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.81673	-5.85490	3.96182
y	-4.26531	3.19285	-1.07246
z	4.31214	-4.17244	0.13970
μ [Debye]			10.43864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24089815	Eh
Final Single Point Energy	-1406.32812304
Nuclear Repulsion	1914.37042438	Eh
Zero point vibrational energy	0.31029975	Eh
Dispersion correction	-0.080885997	Eh


Total enthalpy	-1405.99390172	Eh
Final Gibbs free energy	-1406.05919911	Eh

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