/GSH GSH-H_tt_230_OptFreq

Title:	/GSH GSH-H_tt_230_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302252
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_tt_230_OptFreq
N	0.251869	2.710363	1.631449
H	1.074454	2.592514	1.058441
C	0.145375	3.784522	2.588512
H	-0.684327	4.445835	2.337693
C	-0.054154	3.315175	4.019321
O	0.582523	2.433169	4.567515
C	-0.870834	2.011845	1.315138
C	-0.807397	1.198430	0.003413
O	-1.882649	2.106593	1.983153
N	-0.009190	-0.012205	0.082937
H	-0.336755	1.847754	-0.740304
C	-2.215218	0.843505	-0.480128
H	-0.529421	-0.860961	0.259888
H	-2.857057	1.718457	-0.412021
H	-2.163308	0.538769	-1.525882
O	-0.965213	4.022464	4.659890
H	-1.023876	3.706330	5.572701
H	1.069771	4.365283	2.572145
S	-2.982618	-0.546788	0.386553
H	-3.083701	0.062761	1.573125
C	1.326514	-0.021018	0.084226
O	2.007109	1.007781	0.084375
C	2.010768	-1.380554	0.053773
H	1.297040	-2.179309	-0.144292
H	2.691815	-1.329136	-0.797154
C	2.812314	-1.730358	1.328369
H	3.673635	-2.338021	1.037605
H	2.189451	-2.326834	1.997566
C	3.278640	-0.502896	2.088487
H	3.720013	0.252091	1.439742
N	4.342552	-0.860282	3.110771
H	4.032484	-1.625597	3.712710
H	5.214052	-1.142044	2.662083
C	2.140163	0.146718	2.889297
O	1.031012	-0.309116	2.909024
O	2.578449	1.203463	3.546875
H	1.791309	1.680697	3.977244
H	4.517780	-0.041318	3.700587

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	1.442612
N1	C7	1.359574
N1	H2	1.009392
C3	C5	1.518984
C3	H18	1.091815
C3	H4	1.090252
C5	O16	1.319324
C5	O6	1.218117
C7	C8	1.544762
C7	O9	1.216138
C8	C12	1.530276
C8	N10	1.452273
C8	H11	1.093728
N10	C21	1.335734
N10	H13	1.011108
C12	S19	1.809131
C12	H15	1.090486
C12	H14	1.087261
O16	H17	0.967784
S19	H20	1.337804
C21	C23	1.522324
C21	O22	1.233546
C23	C26	1.545779
C23	H25	1.091121
C23	H24	1.089333
C26	C29	1.517202
C26	H27	1.093468
C26	H28	1.091589
C29	C34	1.536042
C29	N31	1.518123
C29	H30	1.088892
N31	H38	1.024348
N31	H32	1.021851
N31	H33	1.019913
C34	O36	1.319550
C34	O35	1.199329
O36	H37	1.016149

Total SCF energy

	Value	Units
Total Energy	-1406.23078706	Eh
Nuclear Repulsion	1950.09948506	Eh
Electronic Energy	-3356.33027212	Eh
One Electron Energy	-5785.93370638	Eh
Two Electron Energy	2429.60343425	Eh
Potential Energy	-2806.87249802	Eh
Kinetic Energy	1400.64171096	Eh
Virial Ratio	2.00399037
Dispersion correction	-0.082335040	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.98487	-6.54496	5.43991
y	-6.27886	4.55069	-1.72817
z	-3.96109	5.18863	1.22754
μ [Debye]			14.83985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23078706	Eh
Final Single Point Energy	-1406.32066198
Nuclear Repulsion	1950.09948506	Eh
Zero point vibrational energy	0.31145308	Eh
Dispersion correction	-0.082335040	Eh


Total enthalpy	-1405.98524934	Eh
Final Gibbs free energy	-1406.04981146	Eh

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