/GSH GSH-H_tt_205_OptFreq

Title:	/GSH GSH-H_tt_205_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302277
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_205_OptFreq
N	0.317645	2.935176	1.468568
H	0.718194	3.201198	0.583748
C	1.003330	3.399643	2.670239
H	1.420423	4.385628	2.486376
C	2.144573	2.432818	2.991992
O	3.306999	2.677877	2.764456
C	-0.395426	1.794154	1.495826
C	-0.775373	1.170046	0.143822
O	-0.685799	1.216165	2.538520
N	0.009253	-0.053908	0.023997
H	-0.521422	1.842166	-0.679120
C	-2.270852	0.853572	0.137328
H	-0.495124	-0.922581	-0.059894
H	-2.528794	0.339204	1.064156
H	-2.833389	1.785894	0.112410
O	1.787721	1.244534	3.472022
H	0.807921	1.159573	3.460934
H	0.293538	3.449878	3.495975
S	-2.797287	-0.245525	-1.193266
H	-2.472587	0.554852	-2.216638
C	1.343401	-0.036769	0.008392
O	1.967509	1.035470	-0.010903
C	2.075515	-1.357425	0.098377
H	1.371750	-2.188632	0.057933
H	2.725512	-1.443919	-0.776285
C	2.883810	-1.450026	1.411681
H	3.014873	-2.501801	1.662876
H	2.324620	-0.997408	2.232641
C	4.291566	-0.843656	1.391765
H	4.764477	-1.041818	2.356186
N	4.302920	0.628045	1.167745
H	3.496051	0.889623	0.542108
H	4.167177	1.188166	2.024696
C	5.198478	-1.444409	0.320881
O	5.864686	-0.771240	-0.419384
O	5.169025	-2.773371	0.333930
H	5.793405	-3.105972	-0.327085
H	5.178431	0.887456	0.707843

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	1.459420
N1	C7	1.345788
N1	H2	1.007032
C3	C5	1.529938
C3	H18	1.090031
C3	H4	1.086250
C5	O16	1.330335
C5	O6	1.209570
C7	C8	1.536810
C7	O9	1.227028
C8	C12	1.528612
C8	N10	1.458787
C8	H11	1.092460
N10	C21	1.334349
N10	H13	1.007981
C12	S19	1.804336
C12	H14	1.090926
C12	H15	1.089171
O16	H17	0.983539
S19	H20	1.339150
C21	C23	1.512687
C21	O22	1.240798
C23	C26	1.544889
C23	H25	1.093166
C23	H24	1.089874
C26	C29	1.532925
C26	H28	1.091573
C26	H27	1.089269
C29	C34	1.526495
C29	N31	1.488697
C29	H30	1.092255
N31	H32	1.053984
N31	H33	1.032728
N31	H38	1.022411
C34	O36	1.329352
C34	O35	1.202074
O36	H37	0.968202

Total SCF energy

	Value	Units
Total Energy	-1406.26071969	Eh
Nuclear Repulsion	1892.13360768	Eh
Electronic Energy	-3298.39432737	Eh
One Electron Energy	-5667.34893366	Eh
Two Electron Energy	2368.95460628	Eh
Potential Energy	-2806.93056909	Eh
Kinetic Energy	1400.66984939	Eh
Virial Ratio	2.00399157
Dispersion correction	-0.082292137	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.19536	0.81187	1.00723
y	-0.90194	0.41575	-0.48619
z	0.30882	-0.71456	-0.40575
μ [Debye]			3.02413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26071969	Eh
Nuclear Repulsion	1892.13360768	Eh
Zero point vibrational energy	0.31188384	Eh
Dispersion correction	-0.082292137	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License