/GSH GSH-H_tt_125_OptFreq

Title:	/GSH GSH-H_tt_125_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302355
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_125_OptFreq
N	-3.027703	1.709011	0.847321
H	-2.709009	2.659744	0.966816
C	-4.406058	1.458789	1.205287
H	-4.966379	1.037662	0.367774
C	-5.026766	2.776176	1.614489
O	-4.426877	3.819788	1.635105
C	-2.216690	0.733921	0.420953
C	-0.809881	1.172622	-0.000831
O	-2.556574	-0.435436	0.306219
N	0.005275	-0.022597	0.022651
H	-0.406737	1.900743	0.706304
C	-0.852425	1.834801	-1.388458
H	-0.522442	-0.885776	0.001502
H	-1.511057	2.702113	-1.351308
H	0.144635	2.182616	-1.654892
O	-6.309383	2.631766	1.946650
H	-6.656490	3.497631	2.201497
H	-4.483755	0.749168	2.032245
S	-1.365449	0.758984	-2.755284
H	-2.378780	0.135582	-2.139956
C	1.332825	-0.020544	-0.000497
O	1.988047	1.036577	0.020218
C	1.998602	-1.379011	-0.071128
H	2.229793	-1.679824	0.953652
H	1.286424	-2.102938	-0.462539
C	3.296339	-1.424307	-0.903819
H	3.397253	-2.433065	-1.302600
H	4.163669	-1.274914	-0.255864
C	3.435617	-0.446283	-2.079682
H	4.130594	-0.854746	-2.816191
N	3.986894	0.864455	-1.607872
H	3.856922	1.566044	-2.340856
H	3.361056	1.126796	-0.788126
C	2.148244	-0.068498	-2.818647
O	1.978490	1.048873	-3.237209
O	1.294036	-1.068395	-2.907625
H	0.422638	-0.706145	-3.183692
H	4.963870	0.801911	-1.336100

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	1.445895
N1	C7	1.338033
N1	H2	1.009821
C3	C5	1.512691
C3	H18	1.092455
C3	H4	1.092124
C5	O16	1.332776
C5	O6	1.203918
C7	C8	1.532799
C7	O9	1.223144
C8	C12	1.538116
C8	N10	1.446921
C8	H11	1.092120
N10	C21	1.327753
N10	H13	1.011934
C12	S19	1.813502
C12	H14	1.089682
C12	H15	1.089078
O16	H17	0.967033
S19	H20	1.339440
C21	C23	1.514490
C21	O22	1.243885
C23	C26	1.542578
C23	H24	1.092754
C23	H25	1.088334
C26	C29	1.535768
C26	H28	1.092898
C26	H27	1.089405
C29	C34	1.531705
C29	N31	1.498181
C29	H30	1.091916
N31	H33	1.064180
N31	H32	1.022930
N31	H38	1.015999
C34	O36	1.318098
C34	O35	1.205209
O36	H37	0.983246

Total SCF energy

	Value	Units
Total Energy	-1406.25251062	Eh
Nuclear Repulsion	1854.39206487	Eh
Electronic Energy	-3260.64457550	Eh
One Electron Energy	-5593.20171743	Eh
Two Electron Energy	2332.55714193	Eh
Potential Energy	-2806.91317384	Eh
Kinetic Energy	1400.66066322	Eh
Virial Ratio	2.00399229
Dispersion correction	-0.081950265	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.20377	-9.10873	4.09504
y	-5.02905	4.27755	-0.75150
z	0.91563	-1.04292	-0.12729
μ [Debye]			10.58753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25251062	Eh
Final Single Point Energy	-1406.34077051
Nuclear Repulsion	1854.39206487	Eh
Zero point vibrational energy	0.31046914	Eh
Dispersion correction	-0.081950265	Eh


Total enthalpy	-1406.00631241	Eh
Final Gibbs free energy	-1406.07147037	Eh

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