/GSH GSH-H_cc_323_OptFreq

Title:	/GSH GSH-H_cc_323_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303187
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_cc_323_OptFreq
N	-0.704707	-0.696748	-2.738441
H	-0.834714	-1.108062	-3.652189
C	-0.619528	0.761253	-2.725411
H	-1.399147	1.199455	-2.103586
C	-0.791542	1.361169	-4.108173
O	-0.858147	2.538457	-4.297399
C	-0.897892	-1.577384	-1.737790
C	-0.804276	-1.174034	-0.258656
O	-1.110411	-2.766625	-1.991306
N	-0.015127	0.005930	0.013181
H	-0.342914	-2.042774	0.212132
C	-2.202803	-1.064480	0.357578
H	-0.503619	0.890427	-0.013388
H	-2.742090	-1.995429	0.195588
H	-2.092675	-0.922256	1.432664
O	-0.842624	0.437120	-5.093418
H	-0.971151	0.909403	-5.927310
H	0.343257	1.118832	-2.354418
S	-3.194092	0.332631	-0.225669
H	-3.598484	-0.222117	-1.375097
C	1.341558	0.125659	-0.117409
O	1.872872	1.205220	-0.282349
C	2.186542	-1.138859	-0.053252
H	2.985363	-0.936473	0.660344
H	1.627201	-1.993233	0.316568
C	2.788833	-1.426859	-1.439582
H	3.684131	-0.815755	-1.578741
H	2.079359	-1.146738	-2.224986
C	3.130301	-2.909467	-1.630028
H	3.841738	-3.278389	-0.893336
N	3.736517	-3.088379	-3.004053
H	2.984128	-2.991226	-3.694588
H	4.457803	-2.389403	-3.186668
C	1.829358	-3.709535	-1.568989
O	1.416534	-4.179580	-0.553338
O	1.208147	-3.674975	-2.752321
H	0.225971	-3.687663	-2.603551
H	4.146545	-4.015971	-3.122480

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	1.460545
N1	C7	1.346901
N1	H2	1.010454
C3	C5	1.517076
C3	H18	1.091995
C3	H4	1.089263
C5	O16	1.351734
C5	O6	1.194257
C7	C8	1.535999
C7	O9	1.234394
C8	C12	1.532196
C8	N10	1.445326
C8	H11	1.090507
N10	C21	1.368204
N10	H13	1.010775
C12	S19	1.809627
C12	H15	1.090030
C12	H14	1.087997
O16	H17	0.966926
S19	H20	1.338829
C21	C23	1.522209
C21	O22	1.214476
C23	C26	1.538704
C23	H24	1.090089
C23	H25	1.086087
C26	C29	1.533296
C26	H28	1.094843
C26	H27	1.092873
C29	C34	1.528492
C29	N31	1.512432
C29	H30	1.088559
N31	H32	1.025849
N31	H38	1.021066
N31	H33	1.020867
C34	O36	1.336926
C34	O35	1.192859
O36	H37	0.993460

Total SCF energy

	Value	Units
Total Energy	-1406.19556842	Eh
Nuclear Repulsion	1903.75542043	Eh
Electronic Energy	-3309.95098886	Eh
One Electron Energy	-5690.84234337	Eh
Two Electron Energy	2380.89135451	Eh
Potential Energy	-2806.80174536	Eh
Kinetic Energy	1400.60617694	Eh
Virial Ratio	2.00399069
Dispersion correction	-0.082938791	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.28158	-5.90268	4.37890
y	-5.70540	2.54840	-3.15701
z	0.11584	-2.31588	-2.20004
μ [Debye]			14.81711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19556842	Eh
Final Single Point Energy	-1406.28634174
Nuclear Repulsion	1903.75542043	Eh
Zero point vibrational energy	0.31052791	Eh
Dispersion correction	-0.082938791	Eh


Total enthalpy	-1405.94942739	Eh
Final Gibbs free energy	-1406.01541131	Eh

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