/GSH GSH-H_tc_359_OptFreq

Title:	/GSH GSH-H_tc_359_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302496
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_tc_359_OptFreq
N	-2.918013	-0.158438	0.599446
H	-3.844517	-0.446384	0.322963
C	-2.451872	-0.594254	1.889795
H	-1.686464	0.080225	2.279149
C	-1.844798	-1.993223	1.870505
O	-1.251090	-2.472968	0.933729
C	-2.337199	0.685591	-0.302784
C	-0.892660	1.146354	-0.033617
O	-2.934962	1.044842	-1.292532
N	-0.049282	-0.049987	-0.015775
H	-0.850707	1.621700	0.953388
C	-0.477240	2.201577	-1.064873
H	-0.508449	-0.954765	-0.034254
H	-1.297690	2.905999	-1.178390
H	0.393737	2.738821	-0.700941
O	-2.018823	-2.616217	3.032780
H	-1.598973	-3.486682	2.987112
H	-3.271678	-0.578365	2.607860
S	-0.009961	1.548698	-2.675824
H	-1.239139	1.232136	-3.094497
C	1.274346	-0.040984	-0.007491
O	1.942298	1.011963	0.049030
C	1.980219	-1.383869	-0.031016
H	2.645561	-1.389085	0.837410
H	1.264978	-2.192030	0.121935
C	2.772458	-1.701868	-1.314149
H	2.087046	-1.929319	-2.130350
H	3.337448	-2.614228	-1.119134
C	3.736465	-0.626897	-1.853320
H	4.601361	-1.120892	-2.300645
N	4.235685	0.289722	-0.781888
H	3.341863	0.713250	-0.297606
H	4.809450	-0.206206	-0.104792
C	3.110830	0.176365	-2.996237
O	2.525414	-0.351232	-3.890991
O	3.357395	1.490164	-2.891053
H	2.907425	1.946183	-3.617452
H	4.781599	1.049448	-1.183870

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	1.439522
N1	C7	1.365192
N1	H2	1.008844
C3	C5	1.525131
C3	H4	1.091956
C3	H18	1.089932
C5	O16	1.330146
C5	O6	1.208385
C7	C8	1.539950
C7	O9	1.210778
C8	C12	1.532827
C8	N10	1.463843
C8	H11	1.096309
N10	C21	1.323685
N10	H13	1.014790
C12	S19	1.799934
C12	H14	1.087306
C12	H15	1.086130
O16	H17	0.967507
S19	H20	1.336554
C21	C23	1.517284
C21	O22	1.248219
C23	C26	1.541167
C23	H24	1.094016
C23	H25	1.089994
C26	C29	1.541291
C26	H28	1.090709
C26	H27	1.089820
C29	C34	1.530656
C29	N31	1.495787
C29	H30	1.091868
N31	H32	1.101282
N31	H38	1.018231
N31	H33	1.016666
C34	O36	1.340868
C34	O35	1.192332
O36	H37	0.968546

Total SCF energy

	Value	Units
Total Energy	-1406.23497694	Eh
Nuclear Repulsion	1909.67547371	Eh
Electronic Energy	-3315.91045065	Eh
One Electron Energy	-5703.95157284	Eh
Two Electron Energy	2388.04112219	Eh
Potential Energy	-2806.88830713	Eh
Kinetic Energy	1400.65333019	Eh
Virial Ratio	2.00398503
Dispersion correction	-0.082831845	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.43791	-5.11840	3.31951
y	-2.11345	1.14148	-0.97197
z	6.01214	-3.67758	2.33457
μ [Debye]			10.60697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23497694	Eh
Final Single Point Energy	-1406.32325709
Nuclear Repulsion	1909.67547371	Eh
Zero point vibrational energy	0.31055458	Eh
Dispersion correction	-0.082831845	Eh


Total enthalpy	-1405.98960387	Eh
Final Gibbs free energy	-1406.05461568	Eh

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