/GSH GSH-H_cc_302_OptFreq

Title:	/GSH GSH-H_cc_302_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303206
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_302_OptFreq
N	-1.502689	-1.828121	2.823110
H	-1.188740	-1.999217	3.767155
C	-2.763040	-2.419082	2.444575
H	-3.490976	-2.262367	3.241834
C	-2.637024	-3.916367	2.188515
O	-1.600051	-4.519467	2.185281
C	-0.558409	-1.282908	2.040680
C	-0.866378	-1.057082	0.543616
O	0.522065	-0.940090	2.519582
N	0.000491	-0.022433	0.013285
H	-1.872054	-0.641436	0.462202
C	-0.862930	-2.372106	-0.256397
H	-0.388466	0.908616	0.005424
H	-0.039248	-3.022352	0.028805
H	-1.783379	-2.912064	-0.053856
O	-3.838886	-4.453077	1.958329
H	-3.730154	-5.402673	1.810059
H	-3.178964	-1.941706	1.557488
S	-0.797550	-1.968155	-2.022662
H	-1.141293	-3.189742	-2.446749
C	1.358900	0.003816	-0.008179
O	1.943650	1.082920	-0.036952
C	2.138574	-1.297600	-0.063033
H	1.664674	-2.067751	0.539712
H	2.096012	-1.632192	-1.103105
C	3.594266	-1.119325	0.362815
H	4.041785	-0.281232	-0.174197
H	4.158863	-2.013939	0.102847
C	3.754425	-0.913184	1.869402
H	3.348403	-1.772240	2.409258
N	3.017163	0.295386	2.355403
H	2.901827	0.964843	1.578323
H	2.065395	0.025840	2.646017
C	5.201098	-0.730030	2.315392
O	5.544380	0.173724	3.031993
O	5.992603	-1.684588	1.845414
H	6.890954	-1.538463	2.175709
H	3.555366	0.722899	3.114845

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	1.442570
N1	C7	1.342058
N1	H2	1.009484
C3	C5	1.524241
C3	H4	1.090904
C3	H18	1.089864
C5	O16	1.336232
C5	O6	1.199605
C7	C8	1.545006
C7	O9	1.230567
C8	C12	1.539260
C8	N10	1.450245
C8	H11	1.091226
N10	C21	1.358832
N10	H13	1.009060
C12	S19	1.813048
C12	H14	1.087480
C12	H15	1.086188
O16	H17	0.967233
S19	H20	1.338015
C21	C23	1.518086
C21	O22	1.227691
C23	C26	1.527144
C23	H25	1.093395
C23	H24	1.086745
C26	C29	1.529035
C26	H27	1.091355
C26	H28	1.089352
C29	C34	1.524898
C29	N31	1.496794
C29	H30	1.092829
N31	H32	1.032147
N31	H33	1.031006
N31	H38	1.024296
C34	O36	1.326100
C34	O35	1.203383
O36	H37	0.968236

Total SCF energy

	Value	Units
Total Energy	-1406.24425565	Eh
Nuclear Repulsion	1845.51244361	Eh
Electronic Energy	-3251.75669925	Eh
One Electron Energy	-5574.89602700	Eh
Two Electron Energy	2323.13932775	Eh
Potential Energy	-2806.91758227	Eh
Kinetic Energy	1400.67332662	Eh
Virial Ratio	2.00397732
Dispersion correction	-0.082090582	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38610	0.34844	-0.03767
y	-1.11645	0.68450	-0.43195
z	-0.50396	1.80553	1.30157
μ [Debye]			3.48707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24425565	Eh
Final Single Point Energy	-1406.33130297
Nuclear Repulsion	1845.51244361	Eh
Zero point vibrational energy	0.31167061	Eh
Dispersion correction	-0.082090582	Eh


Total enthalpy	-1405.9958445	Eh
Final Gibbs free energy	-1406.06142091	Eh

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