/GSH GSH-H_tt_326_OptFreq

Title:	/GSH GSH-H_tt_326_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302164
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_326_OptFreq
N	-3.184372	1.459304	-0.702804
H	-3.386609	1.917320	0.175252
C	-4.270269	1.449784	-1.659133
H	-3.976024	1.914534	-2.602434
C	-5.422963	2.221117	-1.052341
O	-5.381956	2.727679	0.039021
C	-2.018758	0.853439	-0.935800
C	-0.981367	1.011236	0.190237
O	-1.801512	0.232816	-1.973683
N	0.010462	-0.053325	0.088802
H	-1.505323	0.863667	1.141033
C	-0.433112	2.444311	0.213337
H	-0.377499	-0.983109	0.070107
H	-1.235732	3.104441	0.537667
H	0.367227	2.522909	0.942777
O	-6.470343	2.262944	-1.872913
H	-7.178659	2.760166	-1.440834
H	-4.592390	0.431625	-1.888041
S	0.212882	3.068319	-1.355997
H	-0.931157	3.591700	-1.811059
C	1.343013	0.015279	-0.048678
O	1.981728	1.069299	-0.142940
C	2.067550	-1.318443	-0.118445
H	2.581866	-1.449803	0.836225
H	1.364296	-2.140799	-0.233166
C	3.108937	-1.363779	-1.251701
H	3.370545	-2.406198	-1.426142
H	4.026767	-0.856895	-0.945795
C	2.647143	-0.761599	-2.589917
H	3.200105	-1.204985	-3.418468
N	2.917414	0.722341	-2.609901
H	2.690755	1.095941	-1.655044
H	3.887289	0.925435	-2.838500
C	1.151622	-1.014382	-2.814287
O	0.672115	-2.093140	-2.608263
O	0.508711	0.083607	-3.179424
H	-0.444483	0.045860	-2.887998
H	2.292328	1.186568	-3.271146

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	1.447007
N1	C7	1.334172
N1	H2	1.010772
C3	C5	1.513887
C3	H18	1.092158
C3	H4	1.091966
C5	O16	1.331200
C5	O6	1.203893
C7	C8	1.539168
C7	O9	1.228646
C8	C12	1.534543
C8	N10	1.458528
C8	H11	1.095591
N10	C21	1.341380
N10	H13	1.007651
C12	S19	1.808177
C12	H14	1.088651
C12	H15	1.085727
O16	H17	0.967282
S19	H20	1.337847
C21	C23	1.519420
C21	O22	1.236042
C23	C26	1.539744
C23	H24	1.092324
C23	H25	1.088116
C26	C29	1.538407
C26	H28	1.092210
C26	H27	1.088809
C29	C34	1.533240
C29	N31	1.508484
C29	H30	1.090346
N31	H32	1.050097
N31	H38	1.021511
N31	H33	1.016938
C34	O36	1.323722
C34	O35	1.198370
O36	H37	0.997463

Total SCF energy

	Value	Units
Total Energy	-1406.24293518	Eh
Nuclear Repulsion	1904.35580591	Eh
Electronic Energy	-3310.59874108	Eh
One Electron Energy	-5692.80200886	Eh
Two Electron Energy	2382.20326778	Eh
Potential Energy	-2806.91441981	Eh
Kinetic Energy	1400.67148463	Eh
Virial Ratio	2.00397770
Dispersion correction	-0.083615169	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.88513	-8.59065	2.29448
y	-3.18251	2.94139	-0.24112
z	1.69173	-1.99561	-0.30388
μ [Debye]			5.91486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24293518	Eh
Nuclear Repulsion	1904.35580591	Eh
Zero point vibrational energy	0.31055544	Eh
Dispersion correction	-0.083615169	Eh

Report data

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