/GSH GSH-H_ct_009_OptFreq

Title:	/GSH GSH-H_ct_009_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303124
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_009_OptFreq
N	-3.212454	-1.335390	-0.913851
H	-3.020685	-2.320848	-0.818339
C	-4.589337	-0.913601	-1.009345
H	-4.644694	0.077140	-1.458411
C	-5.253724	-0.865775	0.358254
O	-4.751393	-1.260202	1.379417
C	-2.302020	-0.479206	-0.403578
C	-0.950114	-1.093886	-0.009044
O	-2.503886	0.709966	-0.240409
N	-0.019744	0.023773	0.015224
H	-0.651903	-1.829126	-0.757987
C	-1.049107	-1.766802	1.372484
H	-0.479440	0.930273	0.063402
H	-0.043434	-1.997926	1.723428
H	-1.495196	-1.077242	2.088713
O	-6.478223	-0.343252	0.279245
H	-6.866673	-0.342067	1.164630
H	-5.146256	-1.601248	-1.646410
S	-1.952855	-3.331930	1.378120
H	-3.164530	-2.804408	1.601976
C	1.304661	0.017600	-0.021331
O	1.928206	1.099287	0.004657
C	2.046834	-1.304529	-0.076011
H	2.211733	-1.629560	0.956344
H	1.415188	-2.065783	-0.532441
C	3.380121	-1.262033	-0.836626
H	3.260445	-0.738549	-1.789460
H	3.658066	-2.289046	-1.075457
C	4.570090	-0.657510	-0.077053
H	4.635798	-1.088840	0.922677
N	4.441634	0.820084	0.043190
H	4.914443	1.246245	-0.759025
H	3.361657	1.057601	0.047241
C	5.870287	-0.929035	-0.829493
O	6.460338	-0.067886	-1.424780
O	6.224992	-2.206310	-0.756195
H	7.037929	-2.339549	-1.265341
H	4.896227	1.176570	0.879847

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	1.443202
N1	C7	1.349933
N1	H2	1.008477
C3	C5	1.521192
C3	H18	1.090353
C3	H4	1.089171
C5	O16	1.333668
C5	O6	1.204443
C7	C8	1.536600
C7	O9	1.217171
C8	C12	1.539882
C8	N10	1.454420
C8	H11	1.091065
N10	C21	1.324924
N10	H13	1.017538
C12	S19	1.807323
C12	H14	1.089935
C12	H15	1.089712
O16	H17	0.966851
S19	H20	1.340353
C21	C23	1.517180
C21	O22	1.248812
C23	C26	1.535577
C23	H24	1.094803
C23	H25	1.089409
C26	C29	1.535717
C26	H27	1.093732
C26	H28	1.090435
C29	C34	1.526566
C29	N31	1.488033
C29	H30	1.090790
N31	H33	1.105794
N31	H32	1.024066
N31	H38	1.016726
C34	O36	1.327637
C34	O35	1.201709
O36	H37	0.968426

Total SCF energy

	Value	Units
Total Energy	-1406.25482910	Eh
Nuclear Repulsion	1736.17379112	Eh
Electronic Energy	-3142.42862022	Eh
One Electron Energy	-5357.19332797	Eh
Two Electron Energy	2214.76470775	Eh
Potential Energy	-2806.90497933	Eh
Kinetic Energy	1400.65015023	Eh
Virial Ratio	2.00400148
Dispersion correction	-0.077627377	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.53347	-4.65166	3.88180
y	-1.31259	0.93566	-0.37694
z	-0.72578	0.41220	-0.31357
μ [Debye]			9.94516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2548291	Eh
Final Single Point Energy	-1406.33742967
Nuclear Repulsion	1736.17379112	Eh
Zero point vibrational energy	0.30958641	Eh
Dispersion correction	-0.077627377	Eh


Total enthalpy	-1406.00424597	Eh
Final Gibbs free energy	-1406.07032633	Eh

Report data

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