/GSH GSH-H_tt_297_OptFreq

Title:	/GSH GSH-H_tt_297_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302191
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_297_OptFreq
N	-3.076878	1.608449	0.929051
H	-2.810171	2.573583	0.804167
C	-4.480890	1.296665	1.041297
H	-4.610494	0.324059	1.514217
C	-5.154645	1.267427	-0.322367
O	-4.623315	1.577099	-1.357432
C	-2.233402	0.676105	0.442658
C	-0.849773	1.178329	0.016722
O	-2.518310	-0.504733	0.325077
N	-0.019872	-0.015366	-0.048046
H	-0.438551	1.867791	0.755133
C	-0.899186	1.869039	-1.357990
H	-0.551411	-0.879681	-0.053471
H	0.126212	2.024282	-1.690491
H	-1.400309	1.226391	-2.081246
O	-6.423656	0.865975	-0.222488
H	-6.814489	0.873363	-1.106709
H	-4.979403	2.040117	1.663828
S	-1.680389	3.498908	-1.349984
H	-2.924108	3.071699	-1.605500
C	1.299834	-0.004708	-0.031348
O	1.939367	1.071136	0.001609
C	1.994271	-1.352594	-0.014314
H	2.137123	-1.625211	1.036649
H	1.324266	-2.103536	-0.434745
C	3.333734	-1.418970	-0.758295
H	3.236350	-1.009997	-1.768904
H	3.603046	-2.468974	-0.871932
C	4.518312	-0.755532	-0.048364
H	4.489818	-1.004283	1.014976
N	4.442059	0.731195	-0.151548
H	4.765013	1.044373	-1.065093
H	3.370328	0.994042	-0.035693
C	5.841929	-1.300344	-0.583537
O	6.079846	-2.467703	-0.645023
O	6.681026	-0.318062	-0.956829
H	7.502875	-0.719888	-1.274044
H	5.025511	1.192067	0.542162

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	1.442587
N1	C7	1.348071
N1	H2	1.009065
C3	C5	1.521309
C3	H18	1.090312
C3	H4	1.089226
C5	O16	1.334739
C5	O6	1.203980
C7	C8	1.532344
C7	O9	1.220400
C8	C12	1.539271
C8	N10	1.455279
C8	H11	1.090739
N10	C21	1.319855
N10	H13	1.014694
C12	S19	1.807433
C12	H15	1.089596
C12	H14	1.089081
O16	H17	0.966774
S19	H20	1.339639
C21	C23	1.516354
C21	O22	1.252010
C23	C26	1.533647
C23	H24	1.095103
C23	H25	1.090680
C26	C29	1.532115
C26	H27	1.094565
C26	H28	1.089932
C29	C34	1.528134
C29	N31	1.492253
C29	H30	1.092420
N31	H33	1.109558
N31	H32	1.018305
N31	H38	1.016884
C34	O36	1.344734
C34	O35	1.192943
O36	H37	0.968259

Total SCF energy

	Value	Units
Total Energy	-1406.25708426	Eh
Nuclear Repulsion	1731.35471017	Eh
Electronic Energy	-3137.61179443	Eh
One Electron Energy	-5347.95043391	Eh
Two Electron Energy	2210.33863948	Eh
Potential Energy	-2806.91081226	Eh
Kinetic Energy	1400.65372799	Eh
Virial Ratio	2.00400053
Dispersion correction	-0.076857232	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.52945	-4.41875	4.11070
y	-2.65666	2.50946	-0.14720
z	1.29005	-0.74067	0.54939
μ [Debye]			10.54812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25708426	Eh
Final Single Point Energy	-1406.33896698
Nuclear Repulsion	1731.35471017	Eh
Zero point vibrational energy	0.30956761	Eh
Dispersion correction	-0.076857232	Eh


Total enthalpy	-1406.00581946	Eh
Final Gibbs free energy	-1406.07207374	Eh

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