/GSH GSH-H_cc_026_OptFreq

Title:	/GSH GSH-H_cc_026_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303479
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_026_OptFreq
N	-2.719399	-1.645394	-1.382976
H	-3.634005	-1.409354	-1.734102
C	-1.947876	-2.636733	-2.101696
H	-2.528029	-2.939897	-2.973773
C	-1.643906	-3.893330	-1.296119
O	-0.521246	-4.267549	-1.033112
C	-2.284527	-0.835130	-0.378541
C	-0.924088	-1.133729	0.262569
O	-2.949589	0.090114	0.037382
N	-0.036350	-0.019287	-0.025843
H	-0.498015	-2.038400	-0.156753
C	-1.123635	-1.330164	1.767166
H	-0.429826	0.909548	0.041835
H	-0.156181	-1.492058	2.245223
H	-1.567172	-0.435576	2.200512
O	-2.742155	-4.536689	-0.929185
H	-2.495921	-5.278117	-0.359277
H	-1.003133	-2.236870	-2.466677
S	-2.134284	-2.777618	2.155340
H	-3.320513	-2.219378	1.887960
C	1.322986	-0.073059	-0.081228
O	2.021258	0.913690	-0.170903
C	1.960903	-1.463139	-0.139047
H	2.962305	-1.333484	0.277027
H	1.423423	-2.197738	0.463868
C	2.008813	-1.904974	-1.605177
H	2.703882	-1.272927	-2.166685
H	1.034334	-1.771366	-2.070937
C	2.349283	-3.374120	-1.788427
H	1.660925	-3.992542	-1.206953
N	3.744879	-3.663522	-1.279397
H	4.433884	-3.071476	-1.747354
H	3.799279	-3.479653	-0.276804
C	2.217702	-3.815576	-3.241065
O	1.289877	-3.515730	-3.924878
O	3.252710	-4.589402	-3.622072
H	3.115209	-4.873566	-4.537774
H	4.006359	-4.634418	-1.459032

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	1.447259
N1	C7	1.361812
N1	H2	1.007724
C3	C5	1.523282
C3	H4	1.090415
C3	H18	1.088871
C5	O16	1.324652
C5	O6	1.212262
C7	C8	1.533290
C7	O9	1.213003
C8	C12	1.530431
C8	N10	1.453699
C8	H11	1.084343
N10	C21	1.361526
N10	H13	1.011008
C12	S19	1.807544
C12	H14	1.091199
C12	H15	1.088486
O16	H17	0.967027
S19	H20	1.338007
C21	C23	1.530557
C21	O22	1.212146
C23	C26	1.532009
C23	H24	1.092124
C23	H25	1.091800
C26	C29	1.519174
C26	H27	1.094484
C26	H28	1.088298
C29	C34	1.523927
C29	N31	1.513457
C29	H30	1.092884
N31	H32	1.021876
N31	H38	1.021411
N31	H33	1.020764
C34	O36	1.347299
C34	O35	1.190952
O36	H37	0.968590

Total SCF energy

	Value	Units
Total Energy	-1406.20364289	Eh
Nuclear Repulsion	1886.23322536	Eh
Electronic Energy	-3292.43686825	Eh
One Electron Energy	-5656.26833588	Eh
Two Electron Energy	2363.83146763	Eh
Potential Energy	-2806.81912345	Eh
Kinetic Energy	1400.61548056	Eh
Virial Ratio	2.00398979
Dispersion correction	-0.081287354	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.87864	-5.31769	4.56095
y	-2.29225	-1.47795	-3.77019
z	-0.17117	-1.48469	-1.65585
μ [Debye]			15.61882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20364289	Eh
Final Single Point Energy	-1406.29005258
Nuclear Repulsion	1886.23322536	Eh
Zero point vibrational energy	0.31046176	Eh
Dispersion correction	-0.081287354	Eh


Total enthalpy	-1405.95438944	Eh
Final Gibbs free energy	-1406.02168083	Eh

Report data

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