/GSH GSH-H_tt_295_OptFreq

Title:	/GSH GSH-H_tt_295_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302193
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_295_OptFreq
N	-3.308014	1.528796	-0.082956
H	-3.069970	2.494727	0.056093
C	-4.669677	1.187741	-0.411195
H	-4.942049	0.238082	0.050162
C	-4.875867	1.059169	-1.912567
O	-4.027610	1.243568	-2.747751
C	-2.328121	0.614641	-0.236727
C	-0.890208	1.133801	-0.101637
O	-2.550632	-0.557695	-0.487682
N	-0.054612	-0.043206	-0.109904
H	-0.782940	1.669504	0.847911
C	-0.551380	2.125560	-1.224883
H	-0.573248	-0.909366	-0.144293
H	-1.217173	2.986574	-1.185701
H	0.465120	2.484587	-1.081014
O	-6.134279	0.717670	-2.188397
H	-6.231849	0.648944	-3.147819
H	-5.346899	1.949755	-0.025925
S	-0.608218	1.445741	-2.897983
H	-1.922986	1.170691	-2.950574
C	1.294363	-0.027819	-0.055320
O	1.958217	0.993549	0.002307
C	1.955826	-1.393404	-0.174210
H	2.468354	-1.608594	0.764392
H	1.209342	-2.182051	-0.306753
C	2.988509	-1.393267	-1.309017
H	3.308838	-2.416991	-1.520006
H	3.869550	-0.832169	-1.001905
C	2.480610	-0.723627	-2.587728
H	2.362693	0.347056	-2.410235
N	1.146892	-1.244686	-3.038086
H	0.868464	-2.081155	-2.530513
H	0.411577	-0.508068	-2.921687
C	3.414923	-0.913994	-3.776494
O	3.035288	-1.388750	-4.817455
O	4.641588	-0.496446	-3.516575
H	5.195752	-0.621647	-4.300954
H	1.246975	-1.484402	-4.036443

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	1.441591
N1	C7	1.348894
N1	H2	1.004501
C3	C5	1.520909
C3	H4	1.090362
C3	H18	1.089829
C5	O16	1.332781
C5	O6	1.204606
C7	C8	1.534722
C7	O9	1.219369
C8	C12	1.536253
C8	N10	1.443480
C8	H11	1.095502
N10	C21	1.350167
N10	H13	1.010148
C12	S19	1.806834
C12	H14	1.089110
C12	H15	1.087599
O16	H17	0.966816
S19	H20	1.344259
C21	C23	1.522002
C21	O22	1.219514
C23	C26	1.534347
C23	H25	1.093970
C23	H24	1.090855
C26	C29	1.530190
C26	H27	1.093224
C26	H28	1.088752
C29	C34	1.523924
C29	N31	1.501042
C29	H30	1.091682
N31	H33	1.047303
N31	H38	1.031599
N31	H32	1.017267
C34	O36	1.321594
C34	O35	1.205453
O36	H37	0.968516

Total SCF energy

	Value	Units
Total Energy	-1406.24824468	Eh
Nuclear Repulsion	1856.56568199	Eh
Electronic Energy	-3262.81392667	Eh
One Electron Energy	-5597.14626588	Eh
Two Electron Energy	2334.33233921	Eh
Potential Energy	-2806.91837298	Eh
Kinetic Energy	1400.67012830	Eh
Virial Ratio	2.00398246
Dispersion correction	-0.081778398	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.86340	-3.13111	0.73228
y	-3.13436	2.08542	-1.04894
z	4.54891	-4.87032	-0.32141
μ [Debye]			3.35270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24824468	Eh
Final Single Point Energy	-1406.3355919
Nuclear Repulsion	1856.56568199	Eh
Zero point vibrational energy	0.31075733	Eh
Dispersion correction	-0.081778398	Eh


Total enthalpy	-1406.00063409	Eh
Final Gibbs free energy	-1406.066244	Eh

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