/GSH GSH-H_tc_183_OptFreq

Title:	/GSH GSH-H_tc_183_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302664
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_tc_183_OptFreq
N	-1.296821	1.973031	2.008615
H	-2.017059	2.279151	2.643427
C	0.074702	2.178904	2.384263
H	0.153735	2.163698	3.472634
C	0.733713	3.471873	1.932985
O	1.904626	3.720717	2.128797
C	-1.783353	1.559895	0.804430
C	-0.772914	1.184666	-0.295474
O	-2.978571	1.518160	0.596900
N	0.012037	0.000330	0.038070
H	-0.062967	2.006967	-0.401405
C	-1.487376	0.978183	-1.634129
H	-0.484894	-0.873801	-0.070669
H	-2.166153	1.805681	-1.825282
H	-0.740667	0.955752	-2.429026
O	-0.086175	4.318336	1.321510
H	0.416956	5.111369	1.087812
H	0.706953	1.369460	2.039623
S	-2.383347	-0.588825	-1.763869
H	-3.367205	-0.260415	-0.919449
C	1.356494	0.003222	-0.023836
O	2.020247	1.034342	-0.079747
C	2.061836	-1.341792	-0.044343
H	1.367818	-2.167104	0.116698
H	2.452650	-1.442413	-1.060520
C	3.214926	-1.466785	0.965006
H	3.825394	-2.322172	0.658417
H	2.813143	-1.682560	1.957386
C	4.107287	-0.235512	1.089021
H	4.424005	0.184110	0.137613
N	5.376934	-0.641351	1.833153
H	5.136558	-0.995377	2.762539
H	5.884685	-1.372108	1.333687
C	3.484507	0.852489	1.976824
O	2.732172	0.553976	2.869904
O	3.956456	2.049385	1.709795
H	3.345259	2.728449	2.090945
H	5.997507	0.162773	1.949789

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	1.436861
N1	C7	1.362885
N1	H2	1.007690
C3	C5	1.519775
C3	H4	1.091343
C3	H18	1.083383
C5	O16	1.327636
C5	O6	1.212973
C7	C8	1.539991
C7	O9	1.213819
C8	C12	1.531368
C8	N10	1.459470
C8	H11	1.091524
N10	C21	1.345885
N10	H13	1.011370
C12	S19	1.809727
C12	H15	1.090843
C12	H14	1.087212
O16	H17	0.967810
S19	H20	1.337488
C21	C23	1.518878
C21	O22	1.227560
C23	C26	1.537539
C23	H25	1.093378
C23	H24	1.090291
C26	C29	1.525687
C26	H27	1.094694
C26	H28	1.092157
C29	C34	1.536163
C29	N31	1.526578
C29	H30	1.087001
N31	H32	1.023168
N31	H38	1.022414
N31	H33	1.020433
C34	O36	1.314002
C34	O35	1.205284
O36	H37	0.989932

Total SCF energy

	Value	Units
Total Energy	-1406.21985109	Eh
Nuclear Repulsion	1913.40542040	Eh
Electronic Energy	-3319.62527150	Eh
One Electron Energy	-5712.47369022	Eh
Two Electron Energy	2392.84841872	Eh
Potential Energy	-2806.85449295	Eh
Kinetic Energy	1400.63464186	Eh
Virial Ratio	2.00398763
Dispersion correction	-0.082374448	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.78540	-5.68353	6.10186
y	-9.37681	7.12024	-2.25657
z	0.02449	1.28560	1.31009
μ [Debye]			16.86826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21985109	Eh
Final Single Point Energy	-1406.30791402
Nuclear Repulsion	1913.4054204	Eh
Zero point vibrational energy	0.31141949	Eh
Dispersion correction	-0.082374448	Eh


Total enthalpy	-1405.97243799	Eh
Final Gibbs free energy	-1406.03755052	Eh

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