/GSH GSH-H_ct_084_OptFreq

Title:	/GSH GSH-H_ct_084_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303049
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_ct_084_OptFreq
N	-2.900977	-1.664356	-1.319503
H	-2.643788	-2.620540	-1.146789
C	-4.224688	-1.391767	-1.837103
H	-4.213402	-0.452774	-2.388167
C	-5.317082	-1.276023	-0.783640
O	-6.438143	-0.950614	-1.043012
C	-2.187084	-0.678844	-0.734366
C	-0.943089	-1.120052	0.051892
O	-2.498153	0.495447	-0.761292
N	-0.026690	0.002394	0.032803
H	-0.479786	-1.992478	-0.406314
C	-1.402265	-1.462538	1.479446
H	-0.483533	0.908235	0.067116
H	-1.966963	-0.627703	1.893123
H	-2.078583	-2.317284	1.447173
O	-4.897499	-1.598991	0.458600
H	-5.661265	-1.497212	1.042706
H	-4.516575	-2.180901	-2.529890
S	-0.063978	-1.904618	2.610049
H	0.264298	-0.658819	2.969215
C	1.296732	0.019474	-0.094109
O	1.898064	1.110215	-0.052132
C	2.044541	-1.285901	-0.293913
H	2.045245	-1.819232	0.660387
H	1.476634	-1.912219	-0.983184
C	3.461360	-1.144774	-0.861398
H	3.457392	-0.523509	-1.761195
H	3.780395	-2.137928	-1.184440
C	4.537387	-0.607790	0.096048
H	4.443639	-1.067287	1.082571
N	4.411395	0.867337	0.246771
H	4.996620	1.295162	-0.479897
H	3.354598	1.113614	0.120600
C	5.932027	-0.859629	-0.497161
O	6.530559	0.026893	-1.036316
O	6.410673	-2.098888	-0.427652
H	5.848101	-2.692943	0.080357
H	4.758880	1.195824	1.144304

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	1.447213
N1	C7	1.350282
N1	H2	1.005119
C3	C5	1.522007
C3	H18	1.089901
C3	H4	1.088810
C5	O16	1.350377
C5	O6	1.195802
C7	C8	1.536356
C7	O9	1.215092
C8	C12	1.538197
C8	N10	1.449150
C8	H11	1.088912
N10	C21	1.329603
N10	H13	1.015101
C12	S19	1.806851
C12	H15	1.090430
C12	H14	1.089478
O16	H17	0.966891
S19	H20	1.337453
C21	C23	1.517611
C21	O22	1.246226
C23	C26	1.532753
C23	H24	1.093220
C23	H25	1.090819
C26	C29	1.537169
C26	H27	1.093444
C26	H28	1.092014
C29	C34	1.536340
C29	N31	1.488150
C29	H30	1.092316
N31	H33	1.092425
N31	H32	1.026435
N31	H38	1.016964
C34	O36	1.330299
C34	O35	1.197852
O36	H37	0.963048

Total SCF energy

	Value	Units
Total Energy	-1406.23443112	Eh
Nuclear Repulsion	1731.93786529	Eh
Electronic Energy	-3138.17229641	Eh
One Electron Energy	-5347.73134658	Eh
Two Electron Energy	2209.55905017	Eh
Potential Energy	-2806.86104495	Eh
Kinetic Energy	1400.62661383	Eh
Virial Ratio	2.00400379
Dispersion correction	-0.076721160	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.92583	-3.38371	3.54212
y	-2.76447	1.52540	-1.23907
z	0.56027	0.47164	1.03191
μ [Debye]			9.89238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23443112	Eh
Final Single Point Energy	-1406.31583258
Nuclear Repulsion	1731.93786529	Eh
Zero point vibrational energy	0.30868689	Eh
Dispersion correction	-0.076721160	Eh


Total enthalpy	-1405.98301608	Eh
Final Gibbs free energy	-1406.05000965	Eh

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