/GSH GSH-H_tc_177_OptFreq

Title:	/GSH GSH-H_tc_177_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302670
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_177_OptFreq
N	-2.600633	2.018961	-1.575957
H	-2.800692	2.262747	-2.537359
C	-3.348379	2.762944	-0.587870
H	-4.403954	2.479580	-0.629423
C	-3.275160	4.253987	-0.885845
O	-3.171540	4.702343	-1.991425
C	-1.429624	1.381612	-1.420735
C	-0.942810	1.104219	0.018669
O	-0.810748	0.982589	-2.400769
N	-0.005326	-0.018334	0.042030
H	-1.806403	0.743848	0.581753
C	-0.401169	2.362913	0.742990
H	-0.418473	-0.933923	0.089337
H	-1.175139	2.758430	1.399847
H	0.431401	2.079079	1.380125
O	-3.394060	4.982687	0.232053
H	-3.396930	5.916927	-0.019173
H	-3.002700	2.559616	0.419426
S	0.050944	3.759771	-0.303406
H	0.985062	3.125086	-1.019084
C	1.327017	0.027193	-0.083077
O	1.957500	1.080528	-0.233902
C	2.090510	-1.278626	0.041715
H	2.720902	-1.142596	0.924410
H	1.424902	-2.112131	0.265394
C	2.969105	-1.671601	-1.172675
H	2.410466	-2.358108	-1.806937
H	3.832413	-2.230439	-0.804199
C	3.453599	-0.574534	-2.116009
H	4.104861	-1.017519	-2.872191
N	4.230600	0.506254	-1.425269
H	3.569571	0.890910	-0.701795
H	5.107489	0.184356	-1.025078
C	2.336662	0.196726	-2.838693
O	2.533951	1.317289	-3.233437
O	1.224874	-0.495498	-2.907391
H	0.434036	0.110058	-2.951088
H	4.391436	1.257447	-2.102898

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	1.445320
N1	C7	1.342226
N1	H2	1.011805
C3	C5	1.522288
C3	H4	1.093737
C3	H18	1.084196
C5	O16	1.339715
C5	O6	1.197526
C7	C8	1.544610
C7	O9	1.225844
C8	C12	1.549944
C8	N10	1.462719
C8	H11	1.092119
N10	C21	1.338978
N10	H13	1.005600
C12	S19	1.802932
C12	H14	1.089461
C12	H15	1.086129
O16	H17	0.967433
S19	H20	1.337010
C21	C23	1.517781
C21	O22	1.236839
C23	C26	1.549549
C23	H24	1.093183
C23	H25	1.089861
C26	C29	1.525834
C26	H28	1.092417
C26	H27	1.088879
C29	C34	1.537746
C29	N31	1.499652
C29	H30	1.091874
N31	H32	1.052775
N31	H38	1.024373
N31	H33	1.016221
C34	O36	1.311475
C34	O35	1.204329
O36	H37	0.997012

Total SCF energy

	Value	Units
Total Energy	-1406.23019429	Eh
Nuclear Repulsion	1943.58981529	Eh
Electronic Energy	-3349.82000958	Eh
One Electron Energy	-5771.68646027	Eh
Two Electron Energy	2421.86645069	Eh
Potential Energy	-2806.88726873	Eh
Kinetic Energy	1400.65707444	Eh
Virial Ratio	2.00397893
Dispersion correction	-0.084673505	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.21835	-6.35696	2.86139
y	-12.33268	9.21561	-3.11707
z	7.34024	-5.48588	1.85436
μ [Debye]			11.74254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23019429	Eh
Final Single Point Energy	-1406.32138939
Nuclear Repulsion	1943.58981529	Eh
Zero point vibrational energy	0.31104471	Eh
Dispersion correction	-0.084673505	Eh


Total enthalpy	-1405.98708969	Eh
Final Gibbs free energy	-1406.05147376	Eh

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