/GSH GSH-H_ct_059_OptFreq

Title:	/GSH GSH-H_ct_059_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303074
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_059_OptFreq
N	-1.581202	-0.583855	-2.743230
H	-2.185588	0.102202	-2.327113
C	-1.568650	-0.703748	-4.180553
H	-1.576404	-1.758591	-4.467163
C	-0.348502	-0.083537	-4.839351
O	0.678567	0.220250	-4.276210
C	-0.796369	-1.341009	-1.953808
C	-0.857175	-1.083550	-0.440331
O	-0.014400	-2.164248	-2.422109
N	0.045737	0.008925	-0.112168
H	-0.508373	-2.002383	0.026038
C	-2.251668	-0.791528	0.106412
H	-0.324214	0.948356	-0.129364
H	-2.168690	-0.658034	1.185573
H	-2.666454	0.141429	-0.283981
O	-0.544309	0.057232	-6.144135
H	0.250870	0.429390	-6.550663
H	-2.465155	-0.245461	-4.595325
S	-3.407141	-2.158682	-0.126398
H	-3.592690	-2.008113	-1.442338
C	1.410808	-0.028469	-0.033234
O	2.056674	0.998736	0.035905
C	2.097042	-1.386749	-0.011065
H	2.197641	-1.675132	1.038703
H	1.493250	-2.159445	-0.483018
C	3.492633	-1.316634	-0.632956
H	3.926749	-2.319598	-0.664401
H	4.140682	-0.693090	-0.019078
C	3.504209	-0.695767	-2.032314
H	3.187987	0.344595	-1.964516
N	2.596122	-1.403840	-2.988958
H	2.129219	-0.740338	-3.620356
H	3.171440	-2.042274	-3.549932
C	4.891222	-0.774906	-2.654646
O	5.131844	-1.476461	-3.604817
O	5.766539	-0.015345	-2.014985
H	6.636073	-0.116381	-2.428561
H	1.814720	-1.906734	-2.542993

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	1.442369
N1	C7	1.346266
N1	H2	1.004545
C3	C5	1.519025
C3	H4	1.093114
C3	H18	1.088937
C5	O16	1.326883
C5	O6	1.210076
C7	C8	1.536423
C7	O9	1.228212
C8	C12	1.526046
C8	N10	1.454800
C8	H11	1.087850
N10	C21	1.367862
N10	H13	1.009797
C12	S19	1.805112
C12	H15	1.093098
C12	H14	1.090548
O16	H17	0.967510
S19	H20	1.337459
C21	C23	1.521950
C21	O22	1.215349
C23	C26	1.529490
C23	H24	1.093297
C23	H25	1.088285
C26	C29	1.530952
C26	H27	1.093335
C26	H28	1.088862
C29	C34	1.522289
C29	N31	1.497049
C29	H30	1.089471
N31	H38	1.030716
N31	H32	1.028055
N31	H33	1.026295
C34	O36	1.323737
C34	O35	1.205364
O36	H37	0.968165

Total SCF energy

	Value	Units
Total Energy	-1406.24773987	Eh
Nuclear Repulsion	1877.07164209	Eh
Electronic Energy	-3283.31938196	Eh
One Electron Energy	-5637.65479537	Eh
Two Electron Energy	2354.33541341	Eh
Potential Energy	-2806.91516415	Eh
Kinetic Energy	1400.66742428	Eh
Virial Ratio	2.00398404
Dispersion correction	-0.080412421	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46268	0.64777	0.18508
y	-1.57465	1.67541	0.10076
z	2.69258	-4.02756	-1.33499
μ [Debye]			3.43528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24773987	Eh
Final Single Point Energy	-1406.3342753
Nuclear Repulsion	1877.07164209	Eh
Zero point vibrational energy	0.31068697	Eh
Dispersion correction	-0.080412421	Eh


Total enthalpy	-1405.99846211	Eh
Final Gibbs free energy	-1406.06454766	Eh

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