/GSH GSH-H_cc_045_OptFreq

Title:	/GSH GSH-H_cc_045_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303460
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_045_OptFreq
N	-1.815353	-2.670251	-1.777541
H	-2.359073	-2.730055	-2.626083
C	-1.914917	-3.767785	-0.837555
H	-2.437283	-3.523152	0.086698
C	-0.550765	-4.319511	-0.450515
O	-0.324847	-4.808306	0.635564
C	-1.495812	-1.356568	-1.433550
C	-0.964360	-1.133559	-0.009769
O	-1.636710	-0.457059	-2.217888
N	-0.032403	-0.041180	0.070863
H	-0.465891	-2.033515	0.341264
C	-2.149847	-0.863830	0.925199
H	-0.409314	0.894887	0.054597
H	-2.586052	0.104770	0.677287
H	-2.925323	-1.618460	0.805861
O	0.405017	-4.225126	-1.365659
H	0.061507	-3.737914	-2.132935
H	-2.466272	-4.585031	-1.308144
S	-1.533617	-0.881746	2.632219
H	-2.702724	-1.155475	3.220335
C	1.336388	-0.088149	0.147382
O	1.988261	0.918556	0.299468
C	2.011208	-1.449238	0.029737
H	1.536994	-2.047751	-0.750173
H	3.035728	-1.244697	-0.276458
C	2.022011	-2.226460	1.349842
H	1.003259	-2.386508	1.713432
H	2.542209	-1.642683	2.111761
C	2.702581	-3.591341	1.180702
H	2.584558	-3.944468	0.153328
N	2.026955	-4.632154	2.030440
H	2.598124	-5.475683	2.091682
H	1.873351	-4.293349	2.979832
C	4.201273	-3.542148	1.455973
O	4.896259	-2.644682	1.095618
O	4.625108	-4.639527	2.114007
H	5.584355	-4.581083	2.232569
H	1.106804	-4.853651	1.589925

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	1.448471
N1	C7	1.395062
N1	H2	1.009570
C3	C5	1.521549
C3	H18	1.092400
C3	H4	1.089475
C5	O16	1.326618
C5	O6	1.212241
C7	C8	1.536010
C7	O9	1.201730
C8	C12	1.533720
C8	N10	1.438171
C8	H11	1.087022
N10	C21	1.371732
N10	H13	1.009231
C12	S19	1.814932
C12	H14	1.090835
C12	H15	1.088610
O16	H17	0.971641
S19	H20	1.337019
C21	C23	1.523741
C21	O22	1.208935
C23	C26	1.531949
C23	H24	1.091493
C23	H25	1.088684
C26	C29	1.534498
C26	H27	1.093466
C26	H28	1.091752
C29	C34	1.524556
C29	N31	1.503934
C29	H30	1.092760
N31	H38	1.043931
N31	H32	1.020552
N31	H33	1.019671
C34	O36	1.347919
C34	O35	1.190927
O36	H37	0.968312

Total SCF energy

	Value	Units
Total Energy	-1406.20718825	Eh
Nuclear Repulsion	1902.10413861	Eh
Electronic Energy	-3308.31132686	Eh
One Electron Energy	-5686.28127501	Eh
Two Electron Energy	2377.96994815	Eh
Potential Energy	-2806.83124245	Eh
Kinetic Energy	1400.62405420	Eh
Virial Ratio	2.00398618
Dispersion correction	-0.082420055	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.51502	4.06835	-0.44667
y	-7.44050	2.53135	-4.90915
z	2.66859	-1.49139	1.17720
μ [Debye]			12.88195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20718825	Eh
Final Single Point Energy	-1406.29683488
Nuclear Repulsion	1902.10413861	Eh
Zero point vibrational energy	0.31040929	Eh
Dispersion correction	-0.082420055	Eh


Total enthalpy	-1405.96059019	Eh
Final Gibbs free energy	-1406.02668166	Eh

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