/GSH GSH-H_tt_090_OptFreq

Title:	/GSH GSH-H_tt_090_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302389
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_tt_090_OptFreq
N	-0.154031	3.122272	1.638447
H	-0.038603	3.627284	0.777626
C	0.127767	3.780488	2.887571
H	0.049803	4.860563	2.759726
C	1.497727	3.473164	3.468183
O	2.356739	2.800685	2.949582
C	-0.337130	1.785340	1.600390
C	-0.758338	1.185847	0.246722
O	-0.251653	1.082212	2.592782
N	0.006183	-0.024409	0.025512
H	-0.564419	1.894197	-0.562859
C	-2.254366	0.867405	0.326511
H	-0.490312	-0.890795	-0.106803
H	-2.447756	0.288998	1.231766
H	-2.817506	1.796652	0.401639
O	1.635631	4.062514	4.653176
H	2.515820	3.870184	5.003145
H	-0.607971	3.488879	3.639242
S	-2.876482	-0.145917	-1.032254
H	-2.596693	0.709578	-2.023726
C	1.339381	0.022689	0.027388
O	1.934367	1.107811	0.066812
C	2.115837	-1.270500	0.113845
H	1.575129	-2.101251	-0.340530
H	3.034733	-1.127106	-0.455501
C	2.432967	-1.626738	1.586510
H	3.299582	-2.292414	1.606528
H	1.601440	-2.182557	2.018902
C	2.660647	-0.432877	2.523683
H	1.725301	0.115697	2.662471
N	3.644626	0.551749	1.988241
H	4.582363	0.161002	1.931640
H	3.273197	0.882305	1.064904
C	3.168750	-0.870003	3.886448
O	4.210271	-0.485917	4.348632
O	2.327341	-1.713539	4.477562
H	2.690606	-1.961463	5.339652
H	3.660942	1.373162	2.599783

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	1.439781
N1	C7	1.349948
N1	H2	1.004676
C3	C5	1.519325
C3	H18	1.091492
C3	H4	1.090406
C5	O16	1.330624
C5	O6	1.207922
C7	C8	1.539229
C7	O9	1.219236
C8	C12	1.531624
C8	N10	1.448498
C8	H11	1.093063
N10	C21	1.334031
N10	H13	1.007293
C12	S19	1.805573
C12	H14	1.091531
C12	H15	1.089161
O16	H17	0.966541
S19	H20	1.339093
C21	C23	1.510860
C21	O22	1.238165
C23	C26	1.547973
C23	H25	1.090452
C23	H24	1.090399
C26	C29	1.534743
C26	H27	1.092953
C26	H28	1.089649
C29	C34	1.518676
C29	N31	1.491443
C29	H30	1.093192
N31	H33	1.048703
N31	H38	1.024192
N31	H32	1.017466
C34	O36	1.330014
C34	O35	1.202457
O36	H37	0.967795

Total SCF energy

	Value	Units
Total Energy	-1406.25527851	Eh
Nuclear Repulsion	1943.42821584	Eh
Electronic Energy	-3349.68349435	Eh
One Electron Energy	-5770.92332070	Eh
Two Electron Energy	2421.23982635	Eh
Potential Energy	-2806.93512790	Eh
Kinetic Energy	1400.67984939	Eh
Virial Ratio	2.00398052
Dispersion correction	-0.081055507	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.59086	-0.26535	1.32551
y	-1.98632	2.05116	0.06485
z	-4.16083	3.93266	-0.22817
μ [Debye]			3.42271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25527851	Eh
Final Single Point Energy	-1406.34868391
Nuclear Repulsion	1943.42821584	Eh
Zero point vibrational energy	0.31092518	Eh
Dispersion correction	-0.081055507	Eh


Total enthalpy	-1406.0097123	Eh
Final Gibbs free energy	-1406.07408031	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License