/GSH GSH-H_tc_251_OptFreq

Title:	/GSH GSH-H_tc_251_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302599
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_251_OptFreq
N	-0.567222	2.062032	2.698240
H	-0.467798	1.805089	3.671329
C	-0.054770	3.379457	2.388574
H	-0.153946	3.617660	1.333091
C	1.414233	3.479906	2.777227
O	2.025684	2.606224	3.342786
C	-0.469729	0.979325	1.890176
C	-0.724923	1.148297	0.384873
O	-0.273823	-0.142459	2.350690
N	0.175203	0.258101	-0.325556
H	-0.535264	2.167750	0.060060
C	-2.184794	0.799980	0.091047
H	-0.191657	-0.611601	-0.674139
H	-2.383140	-0.246244	0.328782
H	-2.824905	1.400547	0.738324
O	1.924037	4.658315	2.439225
H	2.850790	4.690914	2.714431
H	-0.610679	4.140753	2.939068
S	-2.703368	1.202921	-1.590711
H	-2.031214	0.235019	-2.223485
C	1.488722	0.341694	-0.047406
O	1.941412	1.320820	0.549174
C	2.346687	-0.863695	-0.351197
H	1.949007	-1.418034	-1.202780
H	3.347195	-0.518737	-0.613696
C	2.380930	-1.806863	0.867239
H	2.848335	-2.743473	0.564439
H	1.362196	-2.044280	1.183263
C	3.161056	-1.323336	2.096189
H	3.170016	-2.134347	2.828097
N	2.544618	-0.136730	2.754918
H	2.569779	0.676716	2.113846
H	1.546210	-0.288605	2.962731
C	4.612795	-0.952308	1.815176
O	5.113664	0.063951	2.209380
O	5.232380	-1.901010	1.114692
H	6.158332	-1.644346	0.996908
H	3.050015	0.138164	3.595128

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	1.447104
N1	C7	1.354521
N1	H2	1.011339
C3	C5	1.522863
C3	H18	1.091627
C3	H4	1.086564
C5	O16	1.327702
C5	O6	1.207083
C7	C8	1.536103
C7	O9	1.228353
C8	C12	1.529340
C8	N10	1.451684
C8	H11	1.086627
N10	C21	1.345246
N10	H13	1.006220
C12	S19	1.805434
C12	H14	1.091075
C12	H15	1.090592
O16	H17	0.967301
S19	H20	1.337546
C21	C23	1.510416
C21	O22	1.232690
C23	C26	1.541209
C23	H24	1.091162
C23	H25	1.090375
C26	C29	1.533856
C26	H28	1.092729
C26	H27	1.089676
C29	C34	1.524525
C29	N31	1.490622
C29	H30	1.092478
N31	H32	1.036002
N31	H33	1.031053
N31	H38	1.018305
C34	O36	1.332141
C34	O35	1.199604
O36	H37	0.968058

Total SCF energy

	Value	Units
Total Energy	-1406.25204506	Eh
Nuclear Repulsion	1862.19869283	Eh
Electronic Energy	-3268.45073789	Eh
One Electron Energy	-5608.07896697	Eh
Two Electron Energy	2339.62822908	Eh
Potential Energy	-2806.92063778	Eh
Kinetic Energy	1400.66859272	Eh
Virial Ratio	2.00398628
Dispersion correction	-0.082797887	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17741	2.19244	1.01504
y	-6.59292	5.23859	-1.35433
z	-0.51783	1.21570	0.69787
μ [Debye]			4.65332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25204506	Eh
Final Single Point Energy	-1406.33985366
Nuclear Repulsion	1862.19869283	Eh
Zero point vibrational energy	0.31137142	Eh
Dispersion correction	-0.082797887	Eh


Total enthalpy	-1406.00174564	Eh
Final Gibbs free energy	-1406.06766715	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License