/GSH GSH-H_tt_366_OptFreq

Title:	/GSH GSH-H_tt_366_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302129
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_366_OptFreq
N	-0.629731	1.385621	2.362116
H	-0.136234	0.511488	2.350962
C	-0.799034	2.084177	3.605411
H	-1.703774	2.688572	3.568263
C	0.365556	2.994135	3.948440
O	1.523442	2.820257	3.618830
C	-1.001512	1.985832	1.201418
C	-0.778498	1.210472	-0.101126
O	-1.521188	3.082699	1.167495
N	-0.019005	-0.016688	0.040928
H	-0.206919	1.890626	-0.734999
C	-2.126536	0.934633	-0.768756
H	-0.542383	-0.877067	0.097674
H	-2.698532	1.858482	-0.810273
H	-1.966233	0.584271	-1.788693
O	-0.004114	4.010555	4.707931
H	0.774891	4.541813	4.926391
H	-0.895798	1.369456	4.426079
S	-3.090634	-0.366683	0.041996
H	-3.363595	0.307125	1.166052
C	1.332276	-0.010619	0.024617
O	1.988669	1.013468	-0.006822
C	2.019134	-1.378221	0.028826
H	1.406947	-2.113701	0.560041
H	2.064402	-1.712221	-1.010410
C	3.448256	-1.270992	0.567414
H	3.880822	-0.341605	0.195045
H	4.068537	-2.090937	0.194683
C	3.567768	-1.242206	2.093886
H	4.598195	-1.067639	2.397342
N	3.111641	-2.562194	2.673479
H	2.118633	-2.404503	2.927880
H	3.199826	-3.328589	2.008313
C	2.624345	-0.216231	2.730389
O	1.532750	-0.604282	3.123927
O	3.099585	0.976941	2.758163
H	2.415383	1.661049	3.055800
H	3.619033	-2.806229	3.523084

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	1.436115
N1	C7	1.358563
N1	H2	1.003879
C3	C5	1.517222
C3	H18	1.092559
C3	H4	1.088682
C5	O16	1.321587
C5	O6	1.216378
C7	C8	1.532168
C7	O9	1.214220
C8	C12	1.529387
C8	N10	1.450148
C8	H11	1.091378
N10	C21	1.351393
N10	H13	1.008661
C12	S19	1.811140
C12	H15	1.090285
C12	H14	1.087382
O16	H17	0.967889
S19	H20	1.338666
C21	C23	1.530401
C21	O22	1.216797
C23	C26	1.531001
C23	H24	1.094483
C23	H25	1.092528
C26	C29	1.531414
C26	H28	1.093612
C26	H27	1.090657
C29	C34	1.532256
C29	N31	1.512068
C29	H30	1.088273
N31	H32	1.037136
N31	H38	1.019229
N31	H33	1.018619
C34	O36	1.284634
C34	O35	1.223534
O36	H37	1.012286

Total SCF energy

	Value	Units
Total Energy	-1406.23999755	Eh
Nuclear Repulsion	1926.43349705	Eh
Electronic Energy	-3332.67349460	Eh
One Electron Energy	-5737.69502317	Eh
Two Electron Energy	2405.02152857	Eh
Potential Energy	-2806.88844845	Eh
Kinetic Energy	1400.64845090	Eh
Virial Ratio	2.00399211
Dispersion correction	-0.081648982	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.89328	-3.33481	3.55847
y	-12.74658	7.82737	-4.91921
z	-2.18939	3.97428	1.78489
μ [Debye]			16.08523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23999755	Eh
Nuclear Repulsion	1926.43349705	Eh
Zero point vibrational energy	0.3103227	Eh
Dispersion correction	-0.081648982	Eh

Report data

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