/GSH GSH-H_tt_208_OptFreq

Title:	/GSH GSH-H_tt_208_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302274
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_208_OptFreq
N	-2.690384	2.046386	1.198180
H	-2.330210	2.979569	1.056547
C	-3.944167	1.970295	1.907855
H	-4.692627	1.431045	1.319905
C	-4.415471	3.393436	2.170911
O	-3.784519	4.353554	1.829596
C	-2.053126	0.952182	0.759202
C	-0.792031	1.204924	-0.073936
O	-2.450502	-0.188456	0.938810
N	0.004567	-0.001123	0.003564
H	-0.204242	2.030403	0.325066
C	-1.226537	1.511784	-1.521748
H	-0.520070	-0.858312	0.118305
H	-1.989789	0.801151	-1.837988
H	-1.674212	2.504949	-1.556820
O	-5.582551	3.516001	2.812954
H	-5.969433	2.659057	3.020490
H	-3.829774	1.438307	2.857424
S	0.106499	1.495396	-2.748756
H	-0.028194	0.222417	-3.131641
C	1.332406	0.009799	0.010146
O	1.983381	1.067193	0.041980
C	2.020398	-1.344378	-0.035249
H	1.799262	-1.862166	0.901795
H	1.565721	-1.947039	-0.826017
C	3.539388	-1.267472	-0.201527
H	3.950795	-2.269404	-0.079461
H	3.971421	-0.647593	0.586131
C	4.043645	-0.749142	-1.557461
H	5.117598	-0.927986	-1.624314
N	3.794974	0.715932	-1.737179
H	3.111557	1.032437	-0.966531
H	4.650730	1.261663	-1.701474
C	3.385195	-1.451279	-2.740010
O	2.772716	-0.862056	-3.591730
O	3.575596	-2.763621	-2.694737
H	3.169850	-3.171351	-3.473721
H	3.332897	0.859876	-2.642853

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	1.442706
N1	C7	1.340180
N1	H2	1.010255
C3	C5	1.522057
C3	H18	1.094431
C3	H4	1.093923
C5	O16	1.337654
C5	O6	1.198509
C7	C8	1.532435
C7	O9	1.221156
C8	C12	1.542439
C8	N10	1.447454
C8	H11	1.089089
N10	C21	1.327900
N10	H13	1.011525
C12	S19	1.811850
C12	H15	1.089963
C12	H14	1.089753
O16	H17	0.962861
S19	H20	1.336121
C21	C23	1.519602
C21	O22	1.242121
C23	C26	1.529998
C23	H25	1.093273
C23	H24	1.093187
C26	C29	1.536717
C26	H28	1.091470
C26	H27	1.089965
C29	C34	1.524787
C29	N31	1.496856
C29	H30	1.090793
N31	H32	1.077559
N31	H38	1.026879
N31	H33	1.015586
C34	O36	1.326855
C34	O35	1.203221
O36	H37	0.968344

Total SCF energy

	Value	Units
Total Energy	-1406.24681694	Eh
Nuclear Repulsion	1780.28769948	Eh
Electronic Energy	-3186.53451642	Eh
One Electron Energy	-5445.21606822	Eh
Two Electron Energy	2258.68155181	Eh
Potential Energy	-2806.89148376	Eh
Kinetic Energy	1400.64466682	Eh
Virial Ratio	2.00399969
Dispersion correction	-0.077864431	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.05365	-5.38232	3.67134
y	-7.13462	4.62816	-2.50646
z	0.00126	-0.80557	-0.80431
μ [Debye]			11.48262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24681694	Eh
Nuclear Repulsion	1780.28769948	Eh
Zero point vibrational energy	0.30896475	Eh
Dispersion correction	-0.077864431	Eh

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