/GSH GSH-H_cc_040_OptFreq

Title:	/GSH GSH-H_cc_040_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303465
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_cc_040_OptFreq
N	-1.480315	-3.300725	-0.291953
H	-1.385244	-4.130857	-0.855356
C	-2.474162	-3.310028	0.746772
H	-3.038907	-2.377863	0.799928
C	-1.952374	-3.572012	2.149498
O	-0.787651	-3.714454	2.457104
C	-0.731624	-2.246195	-0.752372
C	-0.882296	-0.933604	0.017279
O	-0.005431	-2.365759	-1.711948
N	0.228213	-0.016310	-0.135751
H	-1.038923	-1.164802	1.077387
C	-2.137007	-0.226070	-0.524378
H	-0.053739	0.940318	-0.298604
H	-1.906921	0.164994	-1.515070
H	-2.966172	-0.923716	-0.623213
O	-2.953209	-3.620038	3.014604
H	-2.614079	-3.776421	3.906101
H	-3.214327	-4.083244	0.532327
S	-2.579108	1.115273	0.613920
H	-3.395540	1.772615	-0.216380
C	1.593857	-0.127641	-0.249166
O	2.236714	0.869803	-0.503298
C	2.326249	-1.448263	-0.064990
H	2.224334	-1.992355	-1.004439
H	3.374764	-1.169275	0.039735
C	1.908573	-2.390930	1.059564
H	2.484283	-3.314641	0.943606
H	0.861624	-2.677455	0.988434
C	2.157848	-1.880356	2.483017
H	3.216591	-1.702212	2.670619
N	1.679481	-2.951031	3.427167
H	0.683433	-3.167432	3.220771
H	2.218875	-3.806521	3.300964
C	1.345820	-0.637181	2.827332
O	0.227504	-0.710870	3.268911
O	2.028840	0.464642	2.582456
H	1.463738	1.243119	2.697577
H	1.749734	-2.659255	4.401252

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	1.437626
N1	C7	1.372792
N1	H2	1.007760
C3	C5	1.519388
C3	H18	1.091647
C3	H4	1.091189
C5	O16	1.323777
C5	O6	1.213050
C7	C8	1.529039
C7	O9	1.209313
C8	C12	1.538927
C8	N10	1.448474
C8	H11	1.096273
N10	C21	1.374860
N10	H13	1.010522
C12	S19	1.813940
C12	H14	1.089652
C12	H15	1.088114
O16	H17	0.966557
S19	H20	1.337183
C21	C23	1.521303
C21	O22	1.213566
C23	C26	1.525679
C23	H24	1.090407
C23	H25	1.090039
C26	C29	1.532659
C26	H27	1.094591
C26	H28	1.087777
C29	C34	1.524279
C29	N31	1.505523
C29	H30	1.089893
N31	H32	1.039971
N31	H38	1.019269
N31	H33	1.019184
C34	O36	1.319278
C34	O35	1.204597
O36	H37	0.968824

Total SCF energy

	Value	Units
Total Energy	-1406.20587153	Eh
Nuclear Repulsion	1971.18670034	Eh
Electronic Energy	-3377.39257187	Eh
One Electron Energy	-5825.42948644	Eh
Two Electron Energy	2448.03691457	Eh
Potential Energy	-2806.83881876	Eh
Kinetic Energy	1400.63294723	Eh
Virial Ratio	2.00397886
Dispersion correction	-0.084203043	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.70768	-1.58095	0.12673
y	-7.24023	4.05785	-3.18238
z	1.35113	2.16287	3.51400
μ [Debye]			12.05460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20587153	Eh
Final Single Point Energy	-1406.29863638
Nuclear Repulsion	1971.18670034	Eh
Zero point vibrational energy	0.31066517	Eh
Dispersion correction	-0.084203043	Eh


Total enthalpy	-1405.96115118	Eh
Final Gibbs free energy	-1406.02655805	Eh

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