/GSH GSH-H_tc_324_OptFreq

Title:	/GSH GSH-H_tc_324_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302529
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_324_OptFreq
N	-0.010588	3.233416	1.570439
H	0.339454	3.640379	2.425412
C	-0.256643	4.144482	0.462004
H	0.381610	3.902258	-0.390719
C	0.027452	5.591680	0.814170
O	-0.120491	6.484196	0.034467
C	-0.112485	1.905262	1.555484
C	-0.740314	1.230711	0.325989
O	0.246427	1.210232	2.515566
N	0.008558	0.020558	0.026040
H	-0.712925	1.899489	-0.532517
C	-2.189985	0.837040	0.630283
H	-0.463233	-0.863191	0.119680
H	-2.605451	0.332594	-0.243662
H	-2.215498	0.140142	1.468845
O	0.459359	5.757157	2.081602
H	0.605545	6.702973	2.219966
H	-1.298100	4.100824	0.140559
S	-3.290915	2.228403	0.960100
H	-2.936735	2.416590	2.236645
C	1.353005	0.039912	0.017965
O	1.974868	1.102799	0.001316
C	2.053328	-1.290673	0.186342
H	1.479888	-2.090232	-0.285433
H	3.022460	-1.237286	-0.311017
C	2.202799	-1.617609	1.684343
H	2.504622	-2.659330	1.789414
H	1.238672	-1.509778	2.186787
C	3.238788	-0.796071	2.457785
H	3.250641	-1.148385	3.491688
N	2.923511	0.662319	2.486431
H	3.603823	1.166293	3.051236
H	2.957431	1.036310	1.519714
C	4.661547	-0.912409	1.919981
O	5.357254	0.044167	1.716000
O	5.016094	-2.182133	1.740079
H	5.935645	-2.209161	1.438039
H	1.948461	0.851302	2.799207

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	1.455752
N1	C7	1.332141
N1	H2	1.009518
C3	C5	1.516283
C3	H4	1.092326
C3	H18	1.090810
C5	O16	1.349189
C5	O6	1.194324
C7	C8	1.536505
C7	O9	1.238403
C8	C12	1.532683
C8	N10	1.454390
C8	H11	1.088599
N10	C21	1.344611
N10	H13	1.006165
C12	S19	1.804638
C12	H14	1.091264
C12	H15	1.090644
O16	H17	0.966997
S19	H20	1.338068
C21	C23	1.513030
C21	O22	1.231552
C23	C26	1.540531
C23	H24	1.091192
C23	H25	1.090611
C26	C29	1.531800
C26	H28	1.092528
C26	H27	1.089642
C29	C34	1.525454
C29	N31	1.492354
C29	H30	1.092347
N31	H38	1.041281
N31	H33	1.037093
N31	H32	1.017752
C34	O36	1.330514
C34	O35	1.200273
O36	H37	0.968263

Total SCF energy

	Value	Units
Total Energy	-1406.24664762	Eh
Nuclear Repulsion	1842.43403510	Eh
Electronic Energy	-3248.68068272	Eh
One Electron Energy	-5568.44385432	Eh
Two Electron Energy	2319.76317160	Eh
Potential Energy	-2806.90478130	Eh
Kinetic Energy	1400.65813368	Eh
Virial Ratio	2.00398992
Dispersion correction	-0.081338651	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.74476	0.67977	1.42452
y	-10.99741	8.33080	-2.66660
z	1.92206	-0.47614	1.44592
μ [Debye]			8.51814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24664762	Eh
Final Single Point Energy	-1406.33293856
Nuclear Repulsion	1842.4340351	Eh
Zero point vibrational energy	0.31099796	Eh
Dispersion correction	-0.081338651	Eh


Total enthalpy	-1405.9978821	Eh
Final Gibbs free energy	-1406.06368387	Eh

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