/GSH GSH-H_ct_143_OptFreq

Title:	/GSH GSH-H_ct_143_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302990
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_143_OptFreq
N	-0.581326	-2.837387	2.090896
H	-0.875517	-3.519035	1.406256
C	-0.428746	-3.276483	3.474666
H	-1.224585	-2.862827	4.098158
C	0.937546	-2.840994	4.006898
O	1.913429	-3.563905	3.990010
C	-0.725942	-1.527647	1.805121
C	-0.954326	-1.091140	0.345878
O	-0.631866	-0.663022	2.671866
N	-0.023230	-0.023872	-0.002629
H	-1.932743	-0.603986	0.377388
C	-1.051898	-2.190960	-0.716428
H	-0.392476	0.909674	0.099738
H	-1.128670	-1.702005	-1.685433
H	-0.179240	-2.840029	-0.725176
O	1.040153	-1.592953	4.435694
H	0.274564	-1.072255	4.089194
H	-0.468852	-4.362073	3.500638
S	-2.539566	-3.193105	-0.412972
H	-2.373960	-4.026894	-1.445139
C	1.350165	-0.004583	0.020637
O	1.941790	1.056212	0.048350
C	2.127870	-1.313870	0.013170
H	1.569757	-2.110061	-0.468695
H	3.019617	-1.135859	-0.586049
C	2.487441	-1.747032	1.446145
H	2.346216	-2.821967	1.550360
H	1.811987	-1.255654	2.145157
C	3.907797	-1.430698	1.929746
H	4.654669	-2.029035	1.409924
N	3.962205	-1.740892	3.399851
H	3.668501	-0.883228	3.887955
H	3.314681	-2.513060	3.679222
C	4.225963	0.058017	1.814909
O	4.009368	0.810454	2.727975
O	4.725784	0.364402	0.632538
H	4.713156	1.326738	0.518505
H	4.906836	-1.962951	3.708430

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	1.459762
N1	C7	1.348332
N1	H2	1.009913
C3	C5	1.529600
C3	H4	1.092343
C3	H18	1.086641
C5	O16	1.323632
C5	O6	1.214592
C7	C8	1.540158
C7	O9	1.227874
C8	C12	1.532194
C8	N10	1.458581
C8	H11	1.093440
N10	C21	1.373727
N10	H13	1.009123
C12	S19	1.819213
C12	H14	1.088091
C12	H15	1.087612
O16	H17	0.988593
S19	H20	1.337160
C21	C23	1.522864
C21	O22	1.214938
C23	C26	1.539590
C23	H25	1.089020
C23	H24	1.085175
C26	C29	1.533411
C26	H28	1.089178
C26	H27	1.089170
C29	C34	1.526660
C29	N31	1.503459
C29	H30	1.089055
N31	H33	1.045743
N31	H32	1.029609
N31	H38	1.018263
C34	O36	1.319733
C34	O35	1.202815
O36	H37	0.969151

Total SCF energy

	Value	Units
Total Energy	-1406.22035671	Eh
Nuclear Repulsion	1941.88984727	Eh
Electronic Energy	-3348.11020398	Eh
One Electron Energy	-5766.47879178	Eh
Two Electron Energy	2418.36858780	Eh
Potential Energy	-2806.85371086	Eh
Kinetic Energy	1400.63335415	Eh
Virial Ratio	2.00398891
Dispersion correction	-0.085708795	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.04517	-0.66351	1.38166
y	-7.03434	5.00945	-2.02490
z	-2.79482	2.87286	0.07804
μ [Debye]			6.23403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22035671	Eh
Final Single Point Energy	-1406.31249675
Nuclear Repulsion	1941.88984727	Eh
Zero point vibrational energy	0.31193916	Eh
Dispersion correction	-0.085708795	Eh


Total enthalpy	-1405.9768627	Eh
Final Gibbs free energy	-1406.04124862	Eh

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