/GSH GSH-H_tt_147_OptFreq

Title:	/GSH GSH-H_tt_147_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302333
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_147_OptFreq
N	-0.271398	1.275392	2.397748
H	-0.201176	0.279173	2.301348
C	-0.013405	1.876253	3.674305
H	-0.284777	2.931869	3.619181
C	1.438208	1.791685	4.099912
O	2.323844	1.241037	3.478137
C	-0.457134	2.041836	1.282065
C	-0.720523	1.272001	-0.019430
O	-0.485558	3.251677	1.311986
N	0.043429	0.025221	-0.064035
H	-0.400159	1.928896	-0.827024
C	-2.212228	0.957098	-0.163295
H	-0.441559	-0.848515	-0.188333
H	-2.350572	0.295467	-1.021412
H	-2.579826	0.436014	0.723643
O	1.627273	2.388530	5.269219
H	2.554852	2.308275	5.528486
H	-0.620127	1.425309	4.463223
S	-3.232004	2.397494	-0.533893
H	-2.832059	3.153116	0.495249
C	1.385625	0.049361	-0.078393
O	1.987401	1.125992	-0.054496
C	2.099374	-1.288978	-0.094345
H	1.669258	-1.927825	0.682474
H	1.877771	-1.776503	-1.047914
C	3.616904	-1.206665	0.077448
H	4.062998	-0.625882	-0.734081
H	4.014943	-2.218387	0.003000
C	4.083135	-0.640093	1.427480
H	3.381587	-0.923648	2.214124
N	4.119886	0.855302	1.412108
H	3.354531	1.166630	0.752016
H	3.883462	1.227336	2.335868
C	5.431710	-1.233912	1.824951
O	5.608406	-2.409952	1.925064
O	6.367588	-0.292417	2.040477
H	7.195235	-0.731715	2.283477
H	5.030881	1.201427	1.120082

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	1.434291
N1	C7	1.366266
N1	H2	1.003333
C3	C5	1.515082
C3	H18	1.092636
C3	H4	1.091332
C5	O16	1.326367
C5	O6	1.214153
C7	C8	1.534897
C7	O9	1.210545
C8	C12	1.531354
C8	N10	1.462899
C8	H11	1.089198
N10	C21	1.342490
N10	H13	1.007014
C12	S19	1.803338
C12	H15	1.092390
C12	H14	1.092364
O16	H17	0.966469
S19	H20	1.337929
C21	C23	1.516853
C21	O22	1.233629
C23	C26	1.529440
C23	H24	1.093880
C23	H25	1.093656
C26	C29	1.536542
C26	H27	1.093109
C26	H28	1.089752
C29	C34	1.526191
C29	N31	1.495926
C29	H30	1.091504
N31	H32	1.057551
N31	H33	1.023542
N31	H38	1.017346
C34	O36	1.344891
C34	O35	1.193446
O36	H37	0.968004

Total SCF energy

	Value	Units
Total Energy	-1406.25189987	Eh
Nuclear Repulsion	1822.49124187	Eh
Electronic Energy	-3228.74314174	Eh
One Electron Energy	-5528.83880364	Eh
Two Electron Energy	2300.09566190	Eh
Potential Energy	-2806.91340466	Eh
Kinetic Energy	1400.66150479	Eh
Virial Ratio	2.00399125
Dispersion correction	-0.078402972	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.16260	0.48678	2.64938
y	-6.48526	4.58992	-1.89534
z	-1.90865	2.75845	0.84980
μ [Debye]			8.55711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25189987	Eh
Final Single Point Energy	-1406.33509801
Nuclear Repulsion	1822.49124187	Eh
Zero point vibrational energy	0.30970277	Eh
Dispersion correction	-0.078402972	Eh


Total enthalpy	-1406.00089026	Eh
Final Gibbs free energy	-1406.06709372	Eh

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