/GSH GSH-H_tt_249_OptFreq

Title:	/GSH GSH-H_tt_249_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302236
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_249_OptFreq
N	-0.197964	3.162680	1.772907
H	-0.825588	3.702279	1.196504
C	0.362492	3.726660	2.989424
H	0.244589	4.810698	2.963921
C	1.849550	3.392172	3.091419
O	2.400973	3.100175	4.113338
C	-0.146046	1.825039	1.599766
C	-0.680472	1.269942	0.267693
O	0.359259	1.091669	2.440815
N	0.023441	0.034324	-0.017685
H	-0.458144	1.992086	-0.519477
C	-2.190599	1.021592	0.319943
H	-0.467118	-0.836390	0.098686
H	-2.496357	0.441815	-0.550469
H	-2.449454	0.446973	1.211573
O	2.542606	3.414905	1.934713
H	1.957357	3.546633	1.178238
H	-0.118085	3.335306	3.884941
S	-3.161814	2.545653	0.392485
H	-3.099778	2.832492	-0.913377
C	1.372979	0.024185	0.003274
O	2.013214	1.076763	0.006280
C	2.055527	-1.317914	0.122116
H	1.408993	-2.112878	-0.253037
H	2.953922	-1.304792	-0.494396
C	2.407573	-1.641053	1.586834
H	2.746103	-2.676074	1.626170
H	1.515531	-1.569037	2.214061
C	3.521824	-0.817238	2.238071
H	3.718987	-1.237511	3.227520
N	3.141503	0.611508	2.449938
H	3.026270	1.083362	1.537432
H	2.221626	0.692631	2.899991
C	4.837250	-0.906340	1.467472
O	5.168204	-1.872694	0.848305
O	5.568990	0.208467	1.612984
H	6.406576	0.096306	1.141272
H	3.824450	1.130806	3.000927

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	1.453306
N1	C7	1.349799
N1	H2	1.008623
C3	C5	1.527621
C3	H4	1.090729
C3	H18	1.089065
C5	O16	1.348633
C5	O6	1.197350
C7	C8	1.538883
C7	O9	1.224960
C8	C12	1.531304
C8	N10	1.450409
C8	H11	1.091127
N10	C21	1.349739
N10	H13	1.006148
C12	S19	1.808669
C12	H15	1.091878
C12	H14	1.089608
O16	H17	0.965465
S19	H20	1.338432
C21	C23	1.510372
C21	O22	1.232003
C23	C26	1.540699
C23	H24	1.091198
C23	H25	1.089666
C26	C29	1.531122
C26	H28	1.092858
C26	H27	1.089687
C29	C34	1.527124
C29	N31	1.493602
C29	H30	1.092937
N31	H32	1.033727
N31	H33	1.027279
N31	H38	1.019645
C34	O36	1.341422
C34	O35	1.194462
O36	H37	0.967803

Total SCF energy

	Value	Units
Total Energy	-1406.24943112	Eh
Nuclear Repulsion	1919.73163984	Eh
Electronic Energy	-3325.98107095	Eh
One Electron Energy	-5722.42375153	Eh
Two Electron Energy	2396.44268057	Eh
Potential Energy	-2806.92396406	Eh
Kinetic Energy	1400.67453295	Eh
Virial Ratio	2.00398015
Dispersion correction	-0.084288446	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.32248	2.79166	-0.53082
y	-5.20997	4.71500	-0.49498
z	-1.74694	1.14880	-0.59814
μ [Debye]			2.39057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24943112	Eh
Final Single Point Energy	-1406.33944182
Nuclear Repulsion	1919.73163984	Eh
Zero point vibrational energy	0.31125934	Eh
Dispersion correction	-0.084288446	Eh


Total enthalpy	-1406.0038904	Eh
Final Gibbs free energy	-1406.06878182	Eh

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