/GSH GSH-H_tt_116_OptFreq

Title:	/GSH GSH-H_tt_116_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302363
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_116_OptFreq
N	-0.812019	2.938297	2.014378
H	-1.377890	3.445801	1.357156
C	-0.723382	3.419189	3.376330
H	0.298695	3.346925	3.743046
C	-1.603468	2.663452	4.363146
O	-1.399254	2.643937	5.542216
C	-0.411164	1.687941	1.716678
C	-0.781361	1.195454	0.305696
O	0.183364	0.979599	2.513260
N	-0.008345	0.016254	-0.015678
H	-0.543712	1.986103	-0.409301
C	-2.278326	0.874199	0.207148
H	-0.475067	-0.865240	0.149723
H	-2.858770	1.745577	0.505448
H	-2.521443	0.635731	-0.826508
O	-2.646687	2.061151	3.763976
H	-3.156592	1.611594	4.450976
H	-1.017818	4.468802	3.401679
S	-2.721063	-0.543535	1.261249
H	-3.575456	-1.106520	0.401591
C	1.325230	0.046495	0.001583
O	1.955667	1.115362	0.017901
C	2.062347	-1.274466	0.051253
H	1.451384	-2.085233	-0.345500
H	2.929405	-1.178641	-0.605219
C	2.497557	-1.639707	1.486618
H	3.263468	-2.416749	1.437067
H	1.660660	-2.068157	2.036962
C	2.991937	-0.465540	2.330072
H	2.141206	0.172282	2.591035
N	3.929941	0.420730	1.563457
H	4.712042	-0.097127	1.167161
H	3.334033	0.855060	0.790267
C	3.615819	-0.931216	3.636966
O	3.298308	-1.931608	4.203120
O	4.535490	-0.050722	4.080692
H	4.864391	-0.354116	4.938778
H	4.311994	1.142647	2.172701

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	1.447075
N1	C7	1.346366
N1	H2	1.004844
C3	C5	1.522989
C3	H18	1.090423
C3	H4	1.088276
C5	O16	1.345391
C5	O6	1.196783
C7	C8	1.539630
C7	O9	1.220555
C8	C12	1.534217
C8	N10	1.446149
C8	H11	1.092165
N10	C21	1.334030
N10	H13	1.011048
C12	S19	1.821295
C12	H14	1.088668
C12	H15	1.088310
O16	H17	0.966475
S19	H20	1.336395
C21	C23	1.513521
C21	O22	1.241045
C23	C26	1.543723
C23	H25	1.091754
C23	H24	1.089969
C26	C29	1.527905
C26	H27	1.092186
C26	H28	1.089424
C29	C34	1.521202
C29	N31	1.501008
C29	H30	1.094834
N31	H33	1.068444
N31	H38	1.018973
N31	H32	1.018287
C34	O36	1.348316
C34	O35	1.192530
O36	H37	0.967748

Total SCF energy

	Value	Units
Total Energy	-1406.24481593	Eh
Nuclear Repulsion	1855.53133457	Eh
Electronic Energy	-3261.77615050	Eh
One Electron Energy	-5595.71571062	Eh
Two Electron Energy	2333.93956012	Eh
Potential Energy	-2806.90657543	Eh
Kinetic Energy	1400.66175950	Eh
Virial Ratio	2.00398601
Dispersion correction	-0.080285420	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.80973	-2.48558	2.32415
y	-1.30684	1.30871	0.00187
z	-10.15279	7.68963	-2.46316
μ [Debye]			8.60796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24481593	Eh
Nuclear Repulsion	1855.53133457	Eh
Zero point vibrational energy	0.31028956	Eh
Dispersion correction	-0.080285420	Eh

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