/GSH GSH-H_ct_124_OptFreq

Title:	/GSH GSH-H_ct_124_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303009
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_ct_124_OptFreq
N	-1.706943	-1.223277	-2.714688
H	-2.642067	-1.035634	-2.394230
C	-1.469253	-1.493027	-4.118561
H	-1.354864	-2.560149	-4.308940
C	-0.206673	-0.774580	-4.573198
O	0.082027	0.348507	-4.214103
C	-0.708656	-1.425770	-1.840402
C	-0.905250	-1.059549	-0.358197
O	0.393297	-1.821043	-2.192471
N	0.015509	0.033082	-0.063987
H	-0.613471	-1.941906	0.212275
C	-2.299322	-0.627270	0.087493
H	-0.355647	0.968922	-0.158860
H	-2.251787	-0.371159	1.144866
H	-2.616741	0.258603	-0.467765
O	0.508563	-1.506304	-5.404318
H	1.375290	-1.088641	-5.527393
H	-2.312251	-1.116130	-4.698449
S	-3.476049	-1.988518	-0.151930
H	-4.502906	-1.403611	0.473341
C	1.351794	0.017765	0.034446
O	1.949400	1.106029	0.098170
C	2.132835	-1.269824	0.195836
H	2.657568	-1.127911	1.144671
H	1.468163	-2.119865	0.323828
C	3.159109	-1.670187	-0.897556
H	2.675341	-2.348597	-1.597635
H	3.944574	-2.239525	-0.397183
C	3.835353	-0.597866	-1.773044
H	4.750183	-1.022974	-2.184280
N	4.200722	0.628132	-0.991969
H	3.310739	0.957267	-0.446821
H	4.947433	0.426045	-0.331108
C	2.963692	-0.250107	-2.979478
O	2.936336	-0.976013	-3.937214
O	2.274358	0.868061	-2.828697
H	1.558091	0.886918	-3.511165
H	4.509647	1.381236	-1.603345

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	1.449179
N1	C7	1.342370
N1	H2	1.006161
C3	C5	1.522159
C3	H18	1.090398
C3	H4	1.089990
C5	O16	1.318235
C5	O6	1.213928
C7	C8	1.539383
C7	O9	1.222495
C8	C12	1.526087
C8	N10	1.458835
C8	H11	1.090471
N10	C21	1.339993
N10	H13	1.011214
C12	S19	1.815215
C12	H15	1.092629
C12	H14	1.088986
O16	H17	0.969951
S19	H20	1.336980
C21	C23	1.514582
C21	O22	1.243186
C23	C26	1.552107
C23	H24	1.093514
C23	H25	1.086619
C26	C29	1.540668
C26	H28	1.091547
C26	H27	1.088293
C29	C34	1.528467
C29	N31	1.498881
C29	H30	1.089379
N31	H32	1.094343
N31	H38	1.018028
N31	H33	1.017425
C34	O36	1.322201
C34	O35	1.202059
O36	H37	0.989523

Total SCF energy

	Value	Units
Total Energy	-1406.23627005	Eh
Nuclear Repulsion	1963.96082277	Eh
Electronic Energy	-3370.19709282	Eh
One Electron Energy	-5812.24435982	Eh
Two Electron Energy	2442.04726700	Eh
Potential Energy	-2806.88561291	Eh
Kinetic Energy	1400.64934286	Eh
Virial Ratio	2.00398881
Dispersion correction	-0.084047260	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.91527	-3.24187	1.67340
y	-0.15812	0.98532	0.82720
z	8.39467	-6.62996	1.76471
μ [Debye]			6.52937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23627005	Eh
Final Single Point Energy	-1406.32810308
Nuclear Repulsion	1963.96082277	Eh
Zero point vibrational energy	0.31059779	Eh
Dispersion correction	-0.084047260	Eh


Total enthalpy	-1405.99379345	Eh
Final Gibbs free energy	-1406.05725757	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License