/GSH GSH-H_tc_257_OptFreq

Title:	/GSH GSH-H_tc_257_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302593
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_tc_257_OptFreq
N	-0.045487	3.241246	1.583964
H	0.305524	3.654585	2.440171
C	-0.306907	4.187132	0.519613
H	0.264122	3.947775	-0.380592
C	0.128429	5.555932	1.003706
O	0.627325	5.758902	2.078603
C	-0.136535	1.918220	1.546980
C	-0.741870	1.240130	0.308319
O	0.228243	1.212503	2.500874
N	0.014238	0.030167	0.034632
H	-0.693699	1.903748	-0.554416
C	-2.195921	0.846696	0.592932
H	-0.443920	-0.854631	0.171575
H	-2.567966	0.216551	-0.214865
H	-2.232705	0.266512	1.517062
O	-0.114272	6.489489	0.084560
H	0.173143	7.344702	0.433189
H	-1.366948	4.226761	0.264661
S	-3.316504	2.242723	0.828855
H	-3.533356	2.492591	-0.467880
C	1.360772	0.063260	0.004702
O	1.973727	1.128590	-0.008023
C	2.080813	-1.269443	0.048071
H	1.415429	-2.055856	0.411697
H	2.360988	-1.532992	-0.974650
C	3.348033	-1.207449	0.901795
H	4.064687	-0.511959	0.457998
H	3.816943	-2.190710	0.907301
C	3.120703	-0.824850	2.368758
H	2.256851	-1.359771	2.771254
N	2.842970	0.642585	2.541838
H	3.352893	1.007907	3.345392
H	3.106611	1.148984	1.690816
C	4.314561	-1.265391	3.218351
O	4.784927	-2.358963	3.148352
O	4.737817	-0.299915	4.055528
H	5.469917	-0.646438	4.585117
H	1.814444	0.842892	2.654030

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	1.447717
N1	C7	1.326671
N1	H2	1.013483
C3	C5	1.515743
C3	H4	1.092582
C3	H18	1.090989
C5	O16	1.332390
C5	O6	1.202288
C7	C8	1.536398
C7	O9	1.241376
C8	C12	1.532990
C8	N10	1.452795
C8	H11	1.089505
N10	C21	1.347273
N10	H13	1.005748
C12	S19	1.805618
C12	H15	1.091780
C12	H14	1.089971
O16	H17	0.967233
S19	H20	1.338275
C21	C23	1.515400
C21	O22	1.229148
C23	C26	1.529227
C23	H25	1.092664
C23	H24	1.092431
C26	C29	1.532984
C26	H27	1.092820
C26	H28	1.089362
C29	C34	1.530092
C29	N31	1.503482
C29	H30	1.092879
N31	H38	1.053839
N31	H33	1.024785
N31	H32	1.019402
C34	O36	1.346163
C34	O35	1.192495
O36	H37	0.967736

Total SCF energy

	Value	Units
Total Energy	-1406.24990088	Eh
Nuclear Repulsion	1822.68340739	Eh
Electronic Energy	-3228.93330827	Eh
One Electron Energy	-5529.28294014	Eh
Two Electron Energy	2300.34963187	Eh
Potential Energy	-2806.91057287	Eh
Kinetic Energy	1400.66067199	Eh
Virial Ratio	2.00399042
Dispersion correction	-0.079811257	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.45620	-0.41780	1.03840
y	-7.64812	6.75276	-0.89536
z	-5.05776	4.76194	-0.29581
μ [Debye]			3.56527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24990088	Eh
Final Single Point Energy	-1406.3347222
Nuclear Repulsion	1822.68340739	Eh
Zero point vibrational energy	0.31048013	Eh
Dispersion correction	-0.079811257	Eh


Total enthalpy	-1406.00023976	Eh
Final Gibbs free energy	-1406.06606803	Eh

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