/GSH GSH-H_tt_177_OptFreq

Title:	/GSH GSH-H_tt_177_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302305
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_177_OptFreq
N	0.065584	2.400775	-1.801953
H	0.985047	2.202544	-1.440672
C	-0.063053	3.406170	-2.832026
H	0.755023	3.307693	-3.546033
C	-0.066145	4.844864	-2.336804
O	-0.284098	5.781881	-3.048196
C	-1.000636	2.133699	-1.005916
C	-0.722298	1.264904	0.232003
O	-2.116797	2.564654	-1.194486
N	0.111943	0.089261	-0.022954
H	-1.694770	0.874609	0.528153
C	-0.200236	2.187552	1.347693
H	-0.372562	-0.788574	-0.099782
H	0.600433	2.823884	0.979822
H	-1.018550	2.839413	1.647662
O	0.230075	4.960999	-1.022852
H	0.191337	5.905093	-0.818956
H	-0.996045	3.259197	-3.373680
S	0.478846	1.358445	2.800669
H	-0.663196	0.958627	3.369883
C	1.439285	0.056946	-0.008600
O	2.124468	1.097080	0.029905
C	2.107072	-1.301163	0.015383
H	1.388081	-2.086889	-0.217944
H	2.867426	-1.316393	-0.768275
C	2.725677	-1.607847	1.392480
H	2.928130	-2.677207	1.445751
H	2.005385	-1.380487	2.181850
C	4.049442	-0.912557	1.721147
H	4.417615	-1.299321	2.674501
N	3.915298	0.569556	1.851892
H	3.300563	0.923527	1.054938
H	3.470069	0.834345	2.728713
C	5.161538	-1.135980	0.698971
O	5.869192	-0.244695	0.314669
O	5.252357	-2.410607	0.337962
H	6.002896	-2.514689	-0.265470
H	4.838838	1.000226	1.768767

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	1.445136
N1	C7	1.357140
N1	H2	1.007587
C3	C5	1.521544
C3	H4	1.090299
C3	H18	1.088790
C5	O16	1.351926
C5	O6	1.196488
C7	C8	1.537765
C7	O9	1.211237
C8	C12	1.539023
C8	N10	1.463932
C8	H11	1.088915
N10	C21	1.327813
N10	H13	1.005605
C12	S19	1.805467
C12	H15	1.088367
C12	H14	1.086885
O16	H17	0.966637
S19	H20	1.337206
C21	C23	1.513597
C21	O22	1.246129
C23	C26	1.540495
C23	H25	1.092012
C23	H24	1.090300
C26	C29	1.530949
C26	H28	1.092528
C26	H27	1.089659
C29	C34	1.526931
C29	N31	1.493904
C29	H30	1.092713
N31	H32	1.066926
N31	H38	1.022405
N31	H33	1.018409
C34	O36	1.327874
C34	O35	1.201187
O36	H37	0.968644

Total SCF energy

	Value	Units
Total Energy	-1406.23970960	Eh
Nuclear Repulsion	1840.98822547	Eh
Electronic Energy	-3247.22793507	Eh
One Electron Energy	-5565.66776332	Eh
Two Electron Energy	2318.43982825	Eh
Potential Energy	-2806.90190946	Eh
Kinetic Energy	1400.66219986	Eh
Virial Ratio	2.00398205
Dispersion correction	-0.080484086	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.15386	-0.14868	3.00518
y	-9.49339	5.60387	-3.88952
z	6.36581	-3.53723	2.82858
μ [Debye]			14.41456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2397096	Eh
Nuclear Repulsion	1840.98822547	Eh
Zero point vibrational energy	0.31079032	Eh
Dispersion correction	-0.080484086	Eh

Report data

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