/GSH GSH-H_tt_362_OptFreq

Title:	/GSH GSH-H_tt_362_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302133
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_362_OptFreq
N	-0.333278	3.250864	-1.653926
H	-0.395530	3.842982	-0.840214
C	0.070389	3.917333	-2.869573
H	1.064743	3.596323	-3.191270
C	0.089209	5.405677	-2.611431
O	-0.147693	5.911592	-1.544628
C	-0.253651	1.912184	-1.550058
C	-0.722909	1.289133	-0.216036
O	0.063960	1.181184	-2.467940
N	-0.006667	0.045455	0.018024
H	-1.755898	0.994005	-0.420302
C	-0.819006	2.180535	1.029590
H	-0.496165	-0.813497	-0.159610
H	-1.617765	2.904520	0.868355
H	-1.099297	1.548800	1.870695
O	0.407444	6.091845	-3.712939
H	0.408669	7.031939	-3.488447
H	-0.614076	3.700836	-3.692426
S	0.670731	3.140819	1.475506
H	0.039491	3.910269	2.372255
C	1.342902	0.028670	0.015804
O	2.009763	1.046634	-0.016292
C	2.019351	-1.336225	0.110278
H	1.334028	-2.081673	0.525848
H	2.239431	-1.652034	-0.912203
C	3.341177	-1.238127	0.880065
H	3.878379	-0.359003	0.522720
H	3.971242	-2.108513	0.677364
C	3.207218	-1.089963	2.401201
H	4.185303	-0.961232	2.861225
N	2.548283	-2.313118	2.994652
H	1.550150	-2.041779	3.092596
H	2.646224	-3.135004	2.401340
C	2.260032	0.052176	2.780333
O	1.105421	-0.207677	3.051673
O	2.819453	1.223372	2.723921
H	2.121959	1.920157	2.596742
H	2.907449	-2.533929	3.922440

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	1.443927
N1	C7	1.345063
N1	H2	1.008269
C3	C5	1.510682
C3	H4	1.093287
C3	H18	1.091994
C5	O16	1.336196
C5	O6	1.204218
C7	C8	1.545319
C7	O9	1.215625
C8	C12	1.534737
C8	N10	1.454139
C8	H11	1.093568
N10	C21	1.349675
N10	H13	1.004470
C12	S19	1.827650
C12	H14	1.090031
C12	H15	1.088627
O16	H17	0.966527
S19	H20	1.339655
C21	C23	1.526253
C21	O22	1.217368
C23	C26	1.532782
C23	H24	1.094559
C23	H25	1.092537
C26	C29	1.534194
C26	H28	1.093454
C26	H27	1.090477
C29	C34	1.531465
C29	N31	1.510790
C29	H30	1.088505
N31	H32	1.038984
N31	H38	1.019092
N31	H33	1.018385
C34	O36	1.299167
C34	O35	1.214197
O36	H37	0.994073

Total SCF energy

	Value	Units
Total Energy	-1406.22045581	Eh
Nuclear Repulsion	1894.98704523	Eh
Electronic Energy	-3301.20750104	Eh
One Electron Energy	-5675.96580130	Eh
Two Electron Energy	2374.75830026	Eh
Potential Energy	-2806.86709472	Eh
Kinetic Energy	1400.64663892	Eh
Virial Ratio	2.00397946
Dispersion correction	-0.082322999	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70968	-1.25170	1.45799
y	-14.77858	9.62046	-5.15812
z	5.98716	-2.24056	3.74660
μ [Debye]			16.62285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22045581	Eh
Nuclear Repulsion	1894.98704523	Eh
Zero point vibrational energy	0.30998379	Eh
Dispersion correction	-0.082322999	Eh

Report data

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