/GSH GSH-H_tc_152_OptFreq

Title:	/GSH GSH-H_tc_152_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302694
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_152_OptFreq
N	-0.049323	3.342607	1.335137
H	0.322862	3.786002	2.160272
C	-0.307002	4.173807	0.169480
H	-1.281847	3.952202	-0.254622
C	0.755000	3.995772	-0.907575
O	0.527206	3.586315	-2.011965
C	-0.139546	2.013412	1.408424
C	-0.740267	1.236175	0.225616
O	0.216596	1.400015	2.423481
N	0.022663	0.011302	0.051037
H	-0.694896	1.821832	-0.691269
C	-2.190628	0.853000	0.544297
H	-0.450167	-0.867517	0.174232
H	-2.555971	0.160247	-0.214019
H	-2.222640	0.344251	1.509718
O	1.971575	4.351105	-0.469254
H	2.598860	4.188178	-1.186647
H	-0.307749	5.212644	0.497931
S	-3.325161	2.250750	0.672962
H	-3.510314	2.425248	-0.641083
C	1.365612	0.029584	0.002561
O	1.993451	1.086992	-0.038768
C	2.070472	-1.309768	0.076045
H	1.387619	-2.088315	0.423527
H	2.382140	-1.581252	-0.935195
C	3.308283	-1.251139	0.972864
H	4.058365	-0.588149	0.534531
H	3.751337	-2.244769	1.028000
C	3.034084	-0.811387	2.415911
H	2.135408	-1.301867	2.797861
N	2.803086	0.671240	2.525399
H	3.326784	1.054505	3.311500
H	3.076042	1.130646	1.649591
C	4.173861	-1.262877	3.330884
O	4.594336	-2.378587	3.329587
O	4.612771	-0.277491	4.136735
H	5.309548	-0.630390	4.708191
H	1.785772	0.912042	2.626640

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	1.454664
N1	C7	1.334268
N1	H2	1.007953
C3	C5	1.523021
C3	H18	1.089524
C3	H4	1.085953
C5	O16	1.341060
C5	O6	1.199676
C7	C8	1.537530
C7	O9	1.238319
C8	C12	1.533600
C8	N10	1.453566
C8	H11	1.088913
N10	C21	1.343948
N10	H13	1.005519
C12	S19	1.804834
C12	H15	1.091736
C12	H14	1.090149
O16	H17	0.966791
S19	H20	1.338449
C21	C23	1.515286
C21	O22	1.230448
C23	C26	1.529672
C23	H25	1.092450
C23	H24	1.092322
C26	C29	1.533281
C26	H27	1.092847
C26	H28	1.089329
C29	C34	1.529742
C29	N31	1.504503
C29	H30	1.092737
N31	H38	1.050316
N31	H33	1.025962
N31	H32	1.019366
C34	O36	1.346486
C34	O35	1.192313
O36	H37	0.967780

Total SCF energy

	Value	Units
Total Energy	-1406.24319380	Eh
Nuclear Repulsion	1874.77287083	Eh
Electronic Energy	-3281.01606463	Eh
One Electron Energy	-5633.37395931	Eh
Two Electron Energy	2352.35789469	Eh
Potential Energy	-2806.90220485	Eh
Kinetic Energy	1400.65901106	Eh
Virial Ratio	2.00398683
Dispersion correction	-0.081555427	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.17656	0.19738	1.37394
y	-5.05817	4.49697	-0.56121
z	-0.57472	1.81619	1.24147
μ [Debye]			4.91818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2431938	Eh
Final Single Point Energy	-1406.32979388
Nuclear Repulsion	1874.77287083	Eh
Zero point vibrational energy	0.31085183	Eh
Dispersion correction	-0.081555427	Eh


Total enthalpy	-1405.99494926	Eh
Final Gibbs free energy	-1406.06063086	Eh

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