/GSH GSH-H_tc_326_OptFreq

Title:	/GSH GSH-H_tc_326_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302527
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_326_OptFreq
N	-2.040694	1.471565	2.520921
H	-2.102151	1.241303	3.501229
C	-3.047898	2.374375	1.990562
H	-3.869464	1.859302	1.495061
C	-2.483080	3.422454	1.033550
O	-3.075941	3.799909	0.067408
C	-1.290177	0.561187	1.828073
C	-1.206299	0.683242	0.282122
O	-0.652935	-0.290252	2.410569
N	-0.200192	-0.257578	-0.172261
H	-0.868873	1.689246	0.028973
C	-2.510894	0.390111	-0.461488
H	-0.531034	-1.189407	-0.374384
H	-3.225827	1.195238	-0.328467
H	-2.281408	0.328019	-1.524282
O	-1.267023	3.902391	1.353094
H	-0.934348	3.448148	2.136829
H	-3.474788	2.918614	2.835497
S	-3.185609	-1.193653	0.122043
H	-4.035352	-1.381067	-0.892939
C	1.085630	-0.086196	0.118864
O	1.503451	0.991320	0.579241
C	2.021999	-1.242590	-0.159555
H	1.444922	-2.151667	-0.327545
H	2.541106	-1.027837	-1.099136
C	3.018191	-1.491539	0.985272
H	3.361736	-2.523899	0.927963
H	2.514041	-1.380559	1.948120
C	4.277968	-0.619216	0.975752
H	4.950133	-0.961312	1.765110
N	3.978174	0.826441	1.197241
H	4.585943	1.378170	0.582847
H	2.929849	1.007302	0.927781
C	5.054728	-0.693717	-0.336147
O	5.388700	0.286496	-0.947826
O	5.312520	-1.947296	-0.686989
H	5.836740	-1.945919	-1.501281
H	4.125315	1.103753	2.163242

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	1.452861
N1	C7	1.368248
N1	H2	1.008861
C3	C5	1.527534
C3	H18	1.091946
C3	H4	1.088941
C5	O16	1.345824
C5	O6	1.194733
C7	C8	1.553028
C7	O9	1.212571
C8	C12	1.529984
C8	N10	1.450468
C8	H11	1.090864
N10	C21	1.329460
N10	H13	1.009265
C12	S19	1.817707
C12	H15	1.089059
C12	H14	1.084921
O16	H17	0.965013
S19	H20	1.336928
C21	C23	1.513787
C21	O22	1.244010
C23	C26	1.537857
C23	H25	1.094716
C23	H24	1.089798
C26	C29	1.532343
C26	H28	1.092502
C26	H27	1.089530
C29	C34	1.526429
C29	N31	1.492936
C29	H30	1.091752
N31	H33	1.097408
N31	H32	1.025314
N31	H38	1.015731
C34	O36	1.327029
C34	O35	1.202708
O36	H37	0.968442

Total SCF energy

	Value	Units
Total Energy	-1406.22512249	Eh
Nuclear Repulsion	1799.70254101	Eh
Electronic Energy	-3205.92766349	Eh
One Electron Energy	-5483.38470559	Eh
Two Electron Energy	2277.45704210	Eh
Potential Energy	-2806.86603166	Eh
Kinetic Energy	1400.64090917	Eh
Virial Ratio	2.00398690
Dispersion correction	-0.080652690	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.57228	-1.16410	3.40818
y	-4.25154	2.66233	-1.58921
z	1.35762	-0.47533	0.88229
μ [Debye]			9.81795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22512249	Eh
Final Single Point Energy	-1406.32113984
Nuclear Repulsion	1799.70254101	Eh
Zero point vibrational energy	0.30997902	Eh
Dispersion correction	-0.080652690	Eh


Total enthalpy	-1405.97635789	Eh
Final Gibbs free energy	-1406.04203603	Eh

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