/GSH GSH-H_tt_105_OptFreq

Title:	/GSH GSH-H_tt_105_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302374
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_105_OptFreq
N	-0.890868	3.102909	1.735928
H	-1.386252	3.583722	1.005191
C	-0.843184	3.692965	3.058668
H	0.173107	3.696105	3.447840
C	-1.715533	2.974287	4.080032
O	-1.487141	2.973742	5.254412
C	-0.492723	1.840718	1.539599
C	-0.797859	1.252995	0.151952
O	0.046853	1.183522	2.429018
N	-0.026815	0.054767	-0.067995
H	-0.524988	2.001000	-0.596151
C	-2.294332	0.941296	0.011332
H	-0.505462	-0.812568	0.126665
H	-2.877554	1.837271	0.217344
H	-2.489901	0.629828	-1.012871
O	-2.780245	2.383839	3.510122
H	-3.293458	1.961883	4.212125
H	-1.183195	4.726835	2.992941
S	-2.799665	-0.391807	1.144394
H	-3.655174	-0.984233	0.306027
C	1.317588	0.084396	-0.015275
O	1.945716	1.141179	-0.003823
C	2.016764	-1.260481	0.059172
H	1.330630	-2.027627	0.425580
H	2.298810	-1.542943	-0.958124
C	3.276939	-1.214414	0.924742
H	4.005089	-0.523585	0.492788
H	3.734094	-2.203246	0.927684
C	3.019623	-0.823523	2.384340
H	2.172656	-1.385006	2.785419
N	2.719169	0.635005	2.538999
H	2.896646	1.123224	1.650571
H	1.714017	0.814138	2.726312
C	4.222814	-1.095724	3.285269
O	4.744179	-0.233597	3.943030
O	4.586859	-2.370026	3.255882
H	5.338473	-2.497788	3.852779
H	3.318416	1.001248	3.287603

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	1.449166
N1	C7	1.337980
N1	H2	1.005268
C3	C5	1.523376
C3	H18	1.090328
C3	H4	1.088261
C5	O16	1.344261
C5	O6	1.196383
C7	C8	1.537560
C7	O9	1.230494
C8	C12	1.535045
C8	N10	1.441748
C8	H11	1.092533
N10	C21	1.345762
N10	H13	1.009587
C12	S19	1.821086
C12	H14	1.088742
C12	H15	1.088233
O16	H17	0.966562
S19	H20	1.336310
C21	C23	1.517591
C21	O22	1.229417
C23	C26	1.529501
C23	H25	1.092806
C23	H24	1.092496
C26	C29	1.532786
C26	H27	1.092717
C26	H28	1.089398
C29	C34	1.527559
C29	N31	1.497163
C29	H30	1.092465
N31	H33	1.038030
N31	H32	1.029155
N31	H38	1.026469
C34	O36	1.325609
C34	O35	1.203218
O36	H37	0.968263

Total SCF energy

	Value	Units
Total Energy	-1406.25717365	Eh
Nuclear Repulsion	1829.58591641	Eh
Electronic Energy	-3235.84309006	Eh
One Electron Energy	-5543.18257411	Eh
Two Electron Energy	2307.33948405	Eh
Potential Energy	-2806.93468049	Eh
Kinetic Energy	1400.67750683	Eh
Virial Ratio	2.00398355
Dispersion correction	-0.080347604	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.20738	-1.47850	0.72888
y	-2.52293	1.56828	-0.95465
z	-8.56064	7.06012	-1.50051
μ [Debye]			4.88538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25717365	Eh
Final Single Point Energy	-1406.34255486
Nuclear Repulsion	1829.58591641	Eh
Zero point vibrational energy	0.31065404	Eh
Dispersion correction	-0.080347604	Eh


Total enthalpy	-1406.00669879	Eh
Final Gibbs free energy	-1406.0727363	Eh

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