/GSH GSH-H_ct_071_OptFreq

Title:	/GSH GSH-H_ct_071_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303062
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_071_OptFreq
N	-0.471521	-3.460328	0.541930
H	-0.517002	-3.685253	-0.435891
C	-0.085266	-4.504601	1.480525
H	-0.762125	-4.509236	2.335717
C	1.349254	-4.234955	1.925489
O	2.312183	-4.747407	1.385542
C	-0.617552	-2.182535	0.955562
C	-0.915453	-1.110161	-0.099604
O	-0.497211	-1.877203	2.137084
N	0.022435	-0.010024	0.017835
H	-1.882958	-0.704684	0.205574
C	-1.072414	-1.618851	-1.537671
H	-0.369791	0.917362	0.054897
H	-0.145011	-2.047370	-1.923105
H	-1.844667	-2.390878	-1.576163
O	1.521349	-3.334102	2.876893
H	0.687727	-2.808749	2.977094
H	-0.119833	-5.467426	0.978152
S	-1.656983	-0.337342	-2.666597
H	-0.539601	0.398108	-2.662026
C	1.388450	-0.012673	0.031283
O	2.014804	1.025614	0.051473
C	2.113992	-1.356175	0.074444
H	1.917717	-1.781923	1.059955
H	1.708173	-2.048244	-0.666316
C	3.610573	-1.159856	-0.141287
H	3.990620	-0.409308	0.556699
H	3.799521	-0.761638	-1.137446
C	4.422125	-2.447186	-0.012718
H	4.008706	-3.232519	-0.649734
N	4.393196	-2.991874	1.392037
H	4.243957	-2.247828	2.073062
H	3.626800	-3.704606	1.502947
C	5.857081	-2.220169	-0.487245
O	6.112511	-1.748115	-1.550675
O	6.767996	-2.631363	0.416638
H	7.654094	-2.484176	0.055677
H	5.287460	-3.433117	1.612428

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	1.456248
N1	C7	1.350989
N1	H2	1.004387
C3	C5	1.525959
C3	H4	1.090648
C3	H18	1.086557
C5	O16	1.321485
C5	O6	1.217120
C7	C8	1.533658
C7	O9	1.226256
C8	C12	1.533440
C8	N10	1.450423
C8	H11	1.092525
N10	C21	1.366084
N10	H13	1.007601
C12	S19	1.805121
C12	H15	1.092649
C12	H14	1.091909
O16	H17	0.990435
S19	H20	1.337703
C21	C23	1.527505
C21	O22	1.212752
C23	C26	1.524741
C23	H25	1.091959
C23	H24	1.091337
C26	C29	1.527208
C26	H27	1.093134
C26	H28	1.089317
C29	C34	1.528336
C29	N31	1.506937
C29	H30	1.092453
N31	H33	1.052450
N31	H38	1.021262
N31	H32	1.019643
C34	O36	1.347535
C34	O35	1.191202
O36	H37	0.968053

Total SCF energy

	Value	Units
Total Energy	-1406.22524578	Eh
Nuclear Repulsion	1862.55824696	Eh
Electronic Energy	-3268.78349274	Eh
One Electron Energy	-5607.52887970	Eh
Two Electron Energy	2338.74538696	Eh
Potential Energy	-2806.84807224	Eh
Kinetic Energy	1400.62282646	Eh
Virial Ratio	2.00399995
Dispersion correction	-0.082164868	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.70615	0.66767	1.37381
y	-4.81667	2.11300	-2.70368
z	1.08947	0.03632	1.12579
μ [Debye]			8.22248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22524578	Eh
Final Single Point Energy	-1406.31259052
Nuclear Repulsion	1862.55824696	Eh
Zero point vibrational energy	0.31065111	Eh
Dispersion correction	-0.082164868	Eh


Total enthalpy	-1405.97855976	Eh
Final Gibbs free energy	-1406.04381619	Eh

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