/GSH GSH-H_cc_348_OptFreq

Title:	/GSH GSH-H_cc_348_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303163
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_348_OptFreq
N	-1.877928	-1.109922	2.600319
H	-1.760016	-1.444883	3.543765
C	-3.164521	-0.565029	2.248263
H	-3.681180	-0.268452	3.160565
C	-4.047790	-1.542167	1.485369
O	-3.666377	-2.569087	0.992278
C	-0.869236	-1.481567	1.772952
C	-0.951368	-1.096287	0.286567
O	0.112900	-2.065233	2.201115
N	0.004682	-0.031013	-0.007021
H	-1.921055	-0.664974	0.048514
C	-0.814964	-2.355933	-0.568003
H	-0.369142	0.904868	-0.022517
H	0.029363	-2.956652	-0.241164
H	-1.721633	-2.940316	-0.430426
O	-5.302365	-1.085877	1.408071
H	-5.824904	-1.716912	0.894683
H	-3.075803	0.344197	1.648319
S	-0.648150	-1.882213	-2.311649
H	-1.115350	-3.028351	-2.817465
C	1.368486	-0.025668	-0.049084
O	1.980856	1.025404	-0.107939
C	2.105030	-1.353664	-0.075348
H	1.762618	-1.969317	0.756865
H	1.844595	-1.863498	-1.003938
C	3.602142	-1.089051	0.009921
H	3.788432	-0.423007	0.857029
H	3.953326	-0.569194	-0.885329
C	4.418348	-2.364667	0.221499
H	4.079433	-2.910049	1.102182
N	5.867758	-1.983259	0.413374
H	6.316804	-2.107375	-0.510447
H	5.958013	-1.016170	0.724192
C	4.439764	-3.275467	-1.004049
O	5.392609	-3.302357	-1.743384
O	3.329682	-3.974243	-1.141518
H	3.379052	-4.501004	-1.953599
H	6.349003	-2.588668	1.077514

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	1.440893
N1	C7	1.356509
N1	H2	1.008064
C3	C5	1.522160
C3	H18	1.092930
C3	H4	1.089582
C5	O16	1.337211
C5	O6	1.201324
C7	C8	1.537702
C7	O9	1.220074
C8	C12	1.528268
C8	N10	1.461176
C8	H11	1.087655
N10	C21	1.364463
N10	H13	1.007898
C12	S19	1.814535
C12	H15	1.087419
C12	H14	1.086543
O16	H17	0.966861
S19	H20	1.337071
C21	C23	1.518802
C21	O22	1.217872
C23	C26	1.522707
C23	H25	1.090888
C23	H24	1.090345
C26	C29	1.529102
C26	H27	1.093577
C26	H28	1.093185
C29	C34	1.527083
C29	N31	1.510986
C29	H30	1.089912
N31	H32	1.034646
N31	H33	1.019811
N31	H38	1.019411
C34	O36	1.318889
C34	O35	1.206339
O36	H37	0.969221

Total SCF energy

	Value	Units
Total Energy	-1406.21405852	Eh
Nuclear Repulsion	1800.84495385	Eh
Electronic Energy	-3207.05901237	Eh
One Electron Energy	-5487.83154288	Eh
Two Electron Energy	2280.77253051	Eh
Potential Energy	-2806.83945275	Eh
Kinetic Energy	1400.62539423	Eh
Virial Ratio	2.00399012
Dispersion correction	-0.078402159	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.36683	-4.02664	4.34019
y	-0.09787	-1.09812	-1.19599
z	2.84272	-1.79090	1.05182
μ [Debye]			11.75123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21405852	Eh
Final Single Point Energy	-1406.29700691
Nuclear Repulsion	1800.84495385	Eh
Zero point vibrational energy	0.31046793	Eh
Dispersion correction	-0.078402159	Eh


Total enthalpy	-1405.96177823	Eh
Final Gibbs free energy	-1406.02886503	Eh

Report data

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