/GSH GSH-H_tt_192_OptFreq

Title:	/GSH GSH-H_tt_192_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302290
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_192_OptFreq
N	-0.005328	3.472293	0.728147
H	-0.043695	3.772325	-0.235988
C	0.474909	4.456166	1.674041
H	-0.255229	4.642331	2.464081
C	0.738914	5.739250	0.918294
O	0.571632	5.864900	-0.266603
C	-0.178489	2.201976	1.065140
C	-0.658859	1.268110	-0.053100
O	-0.044277	1.812154	2.231941
N	0.003949	-0.014474	0.049239
H	-0.431303	1.726820	-1.019937
C	-2.170231	1.092031	0.101061
H	-0.564926	-0.844514	0.017533
H	-2.385920	0.701638	1.095583
H	-2.651627	2.062509	-0.010466
O	1.176825	6.702698	1.729674
H	1.331904	7.496450	1.199607
H	1.396026	4.116631	2.153437
S	-2.774019	-0.059117	-1.167302
H	-3.980938	-0.259529	-0.628443
C	1.353674	-0.080125	0.025605
O	2.044663	0.919058	-0.057639
C	1.980033	-1.466527	0.136345
H	1.295781	-2.156977	0.638235
H	2.105842	-1.846751	-0.880471
C	3.363627	-1.402852	0.792868
H	3.914812	-0.573392	0.347782
H	3.925648	-2.316005	0.574762
C	3.388065	-1.174438	2.307101
H	4.413938	-1.114112	2.665013
N	2.725807	-2.342035	3.015799
H	1.712626	-2.183093	2.972381
H	2.964243	-3.234746	2.584821
C	2.626904	0.092083	2.720369
O	3.163081	1.150812	2.831086
O	1.335404	-0.196255	2.878088
H	0.743085	0.622412	2.728195
H	2.986566	-2.375951	4.001411

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	1.446841
N1	C7	1.325615
N1	H2	1.010469
C3	C5	1.512335
C3	H18	1.092502
C3	H4	1.091752
C5	O16	1.333542
C5	O6	1.203226
C7	C8	1.534054
C7	O9	1.237497
C8	C12	1.529384
C8	N10	1.447346
C8	H11	1.094061
N10	C21	1.351527
N10	H13	1.006772
C12	S19	1.816163
C12	H14	1.089955
C12	H15	1.089040
O16	H17	0.966986
S19	H20	1.336857
C21	C23	1.525352
C21	O22	1.217687
C23	C26	1.532778
C23	H24	1.093991
C23	H25	1.092846
C26	C29	1.531559
C26	H28	1.094206
C26	H27	1.090830
C29	C34	1.534351
C29	N31	1.517933
C29	H30	1.088189
N31	H32	1.026491
N31	H38	1.020087
N31	H33	1.019572
C34	O36	1.332661
C34	O35	1.191911
O36	H37	1.021531

Total SCF energy

	Value	Units
Total Energy	-1406.23312589	Eh
Nuclear Repulsion	1871.40410445	Eh
Electronic Energy	-3277.63723033	Eh
One Electron Energy	-5628.29096418	Eh
Two Electron Energy	2350.65373384	Eh
Potential Energy	-2806.86033350	Eh
Kinetic Energy	1400.62720762	Eh
Virial Ratio	2.00400243
Dispersion correction	-0.079795312	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.08051	-1.77018	1.31033
y	-14.63154	9.74689	-4.88465
z	2.94350	-0.89716	2.04633
μ [Debye]			13.86718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23312589	Eh
Nuclear Repulsion	1871.40410445	Eh
Zero point vibrational energy	0.30929862	Eh
Dispersion correction	-0.079795312	Eh

Report data

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