/GSH GSH-H_tt_013_OptFreq

Title:	/GSH GSH-H_tt_013_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302465
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_tt_013_OptFreq
N	-0.095094	1.577372	-2.338107
H	-0.291349	0.596006	-2.427926
C	0.619430	2.239473	-3.418744
H	0.477910	1.681179	-4.340057
C	2.102539	2.238491	-3.062962
O	2.874032	1.392725	-3.470896
C	-0.207234	2.167286	-1.123713
C	-0.744645	1.258058	-0.004925
O	0.116269	3.330058	-0.941360
N	0.042790	0.016993	0.007236
H	-1.766246	0.975973	-0.268701
C	-0.766858	1.970805	1.345000
H	-0.442161	-0.860383	0.088832
H	-0.958944	1.231838	2.123742
H	0.193770	2.439002	1.545974
O	2.508547	3.155388	-2.198872
H	1.734152	3.588989	-1.780810
H	0.243278	3.255076	-3.541858
S	-2.105640	3.174341	1.472154
H	-1.534748	4.116336	0.715491
C	1.388288	0.026757	0.019563
O	2.005448	1.094274	0.025900
C	2.110496	-1.301810	-0.034410
H	2.621631	-1.436907	0.922990
H	1.396819	-2.121159	-0.130876
C	3.118581	-1.391120	-1.194555
H	2.664307	-1.055986	-2.131452
H	3.376478	-2.440290	-1.335987
C	4.452526	-0.668009	-0.996125
H	4.808316	-0.822042	0.026841
N	4.339517	0.805561	-1.196548
H	4.035255	1.039685	-2.164155
H	3.571609	1.149455	-0.576665
C	5.532406	-1.250322	-1.911932
O	5.585747	-2.402445	-2.219573
O	6.422417	-0.312656	-2.274407
H	7.105459	-0.728132	-2.819895
H	5.219069	1.280817	-1.010671

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	1.454888
N1	C7	1.354742
N1	H2	1.004820
C3	C5	1.525187
C3	H18	1.089999
C3	H4	1.086526
C5	O16	1.323705
C5	O6	1.215291
C7	C8	1.538568
C7	O9	1.220633
C8	C12	1.526696
C8	N10	1.469845
C8	H11	1.092162
N10	C21	1.345590
N10	H13	1.005795
C12	S19	1.804717
C12	H14	1.090600
C12	H15	1.087385
O16	H17	0.981057
S19	H20	1.336342
C21	C23	1.513138
C21	O22	1.233093
C23	C26	1.539529
C23	H24	1.093675
C23	H25	1.090859
C26	C29	1.530253
C26	H27	1.093826
C26	H28	1.089620
C29	C34	1.530990
C29	N31	1.491425
C29	H30	1.093971
N31	H33	1.045084
N31	H32	1.040986
N31	H38	1.016873
C34	O36	1.342656
C34	O35	1.193682
O36	H37	0.967845

Total SCF energy

	Value	Units
Total Energy	-1406.25224802	Eh
Nuclear Repulsion	1900.92655221	Eh
Electronic Energy	-3307.17880023	Eh
One Electron Energy	-5685.11278910	Eh
Two Electron Energy	2377.93398886	Eh
Potential Energy	-2806.91855754	Eh
Kinetic Energy	1400.66630952	Eh
Virial Ratio	2.00398806
Dispersion correction	-0.082611437	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.62229	0.52183	1.14413
y	-5.94296	4.19487	-1.74808
z	1.41000	-1.71917	-0.30916
μ [Debye]			5.36819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25224802	Eh
Final Single Point Energy	-1406.34050373
Nuclear Repulsion	1900.92655221	Eh
Zero point vibrational energy	0.31158924	Eh
Dispersion correction	-0.082611437	Eh


Total enthalpy	-1406.00576804	Eh
Final Gibbs free energy	-1406.07004671	Eh

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