/GSH GSH-H_tc_373_OptFreq

Title:	/GSH GSH-H_tc_373_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302483
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_373_OptFreq
N	-0.744304	3.024525	-1.739330
H	-0.499393	3.242570	-2.693012
C	-1.691970	3.920922	-1.122509
H	-1.396715	4.205821	-0.109984
C	-3.112422	3.385021	-1.071435
O	-3.427687	2.238887	-1.254359
C	-0.437200	1.721311	-1.464161
C	-0.834968	1.070996	-0.117871
O	0.133057	1.042395	-2.289984
N	-0.021748	-0.116676	0.092557
H	-1.847625	0.708546	-0.307081
C	-0.961420	1.919312	1.157493
H	-0.467591	-1.005756	-0.046977
H	-1.885461	2.490719	1.113382
H	-1.057053	1.228116	1.993235
O	-3.975350	4.357434	-0.752723
H	-4.861590	3.973265	-0.712021
H	-1.699282	4.848274	-1.694669
S	0.362999	3.093436	1.602961
H	1.087518	2.990586	0.484176
C	1.327550	-0.078369	0.089346
O	1.973072	0.951200	0.031061
C	2.048777	-1.417244	0.237615
H	1.379960	-2.181212	0.646515
H	2.322474	-1.746179	-0.767389
C	3.334202	-1.244325	1.055035
H	3.849759	-0.355322	0.690754
H	4.006154	-2.093890	0.904579
C	3.135457	-1.058244	2.565085
H	4.089322	-0.871271	3.055232
N	2.514638	-2.296238	3.169935
H	1.503738	-2.066294	3.238802
H	2.661418	-3.124367	2.595680
C	2.124104	0.047259	2.886634
O	0.977473	-0.261628	3.141633
O	2.625084	1.243250	2.811890
H	1.896087	1.906477	2.672457
H	2.860712	-2.483452	4.109937

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	1.442937
N1	C7	1.366893
N1	H2	1.008481
C3	C5	1.519040
C3	H4	1.092497
C3	H18	1.089680
C5	O16	1.338585
C5	O6	1.202695
C7	C8	1.547135
C7	O9	1.211653
C8	C12	1.536940
C8	N10	1.454707
C8	H11	1.092083
N10	C21	1.349845
N10	H13	1.004345
C12	S19	1.825129
C12	H15	1.088743
C12	H14	1.087338
O16	H17	0.966780
S19	H20	1.336857
C21	C23	1.527985
C21	O22	1.216597
C23	C26	1.533099
C23	H24	1.094606
C23	H25	1.092310
C26	C29	1.534398
C26	H28	1.093580
C26	H27	1.090333
C29	C34	1.532438
C29	N31	1.511254
C29	H30	1.088605
N31	H32	1.039007
N31	H38	1.019029
N31	H33	1.018386
C34	O36	1.298831
C34	O35	1.214577
O36	H37	0.995363

Total SCF energy

	Value	Units
Total Energy	-1406.20181654	Eh
Nuclear Repulsion	1928.42935592	Eh
Electronic Energy	-3334.63117246	Eh
One Electron Energy	-5741.95872331	Eh
Two Electron Energy	2407.32755086	Eh
Potential Energy	-2806.82555959	Eh
Kinetic Energy	1400.62374305	Eh
Virial Ratio	2.00398256
Dispersion correction	-0.085266056	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.76028	-4.70510	2.05518
y	-11.22725	7.06130	-4.16594
z	5.10890	-1.74737	3.36153
μ [Debye]			14.57466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20181654	Eh
Final Single Point Energy	-1406.29902199
Nuclear Repulsion	1928.42935592	Eh
Zero point vibrational energy	0.31047499	Eh
Dispersion correction	-0.085266056	Eh


Total enthalpy	-1405.95911202	Eh
Final Gibbs free energy	-1406.02385392	Eh

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