/GSH GSH-H_tt_289_OptFreq

Title:	/GSH GSH-H_tt_289_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302199
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Single point Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_289_OptFreq
N	0.908272	2.880491	-2.129277
H	1.077457	3.450878	-1.313200
C	1.718770	3.042537	-3.319983
H	1.101624	3.087782	-4.215140
C	2.678763	1.872573	-3.498486
O	2.905023	1.342518	-4.561306
C	0.235647	1.716269	-1.996472
C	-0.571014	1.446819	-0.713867
O	0.250920	0.874647	-2.881837
N	-0.302672	0.065879	-0.319533
H	-1.609981	1.456817	-1.054330
C	-0.508451	2.473996	0.416569
H	-1.047508	-0.591147	-0.474610
H	-0.939911	3.405585	0.048384
H	-1.140632	2.109256	1.224869
O	3.316037	1.426920	-2.412875
H	2.879664	1.667220	-1.580033
H	2.296762	3.963873	-3.236818
S	1.156564	2.818658	1.072266
H	0.782432	3.913802	1.745787
C	0.962509	-0.417060	-0.393237
O	1.933692	0.328271	-0.367774
C	1.129729	-1.899877	-0.640737
H	1.876125	-2.294349	0.046258
H	0.197980	-2.442311	-0.478955
C	1.573814	-2.087121	-2.109176
H	0.965915	-1.433867	-2.740572
H	1.384584	-3.118992	-2.414328
C	3.052372	-1.743137	-2.346780
H	3.342262	-0.892254	-1.730781
N	3.299749	-1.350523	-3.773877
H	2.809833	-1.973205	-4.415682
H	3.044840	-0.365416	-4.000327
C	4.008685	-2.898164	-2.078284
O	4.802871	-3.284782	-2.895326
O	3.865037	-3.400511	-0.856717
H	4.508162	-4.114776	-0.738097
H	4.296743	-1.468965	-3.973596

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	1.449464
N1	C7	1.351101
N1	H2	1.009924
C3	C5	1.523898
C3	H18	1.090803
C3	H4	1.088220
C5	O16	1.335394
C5	O6	1.209024
C7	C8	1.538954
C7	O9	1.221651
C8	C12	1.528690
C8	N10	1.460994
C8	H11	1.093374
N10	C21	1.356225
N10	H13	1.005243
C12	S19	1.822363
C12	H14	1.090677
C12	H15	1.089053
O16	H17	0.970459
S19	H20	1.339009
C21	C23	1.512602
C21	O22	1.224485
C23	C26	1.545505
C23	H25	1.090213
C23	H24	1.088429
C26	C29	1.536527
C26	H27	1.093134
C26	H28	1.092558
C29	C34	1.523388
C29	N31	1.500649
C29	H30	1.089721
N31	H33	1.042446
N31	H38	1.023676
N31	H32	1.019639
C34	O36	1.328613
C34	O35	1.203230
O36	H37	0.968429

Total SCF energy

	Value	Units
Total Energy	-1406.24593517	Eh
Nuclear Repulsion	1959.35157663	Eh
Electronic Energy	-3365.59751181	Eh
One Electron Energy	-5802.30548634	Eh
Two Electron Energy	2436.70797453	Eh
Potential Energy	-2807.74070562	Eh
Kinetic Energy	1401.49477044	Eh
Virial Ratio	2.00339007
Dispersion correction	-0.085485480	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.47722	5.68547	-0.79175
y	-1.07361	0.12778	-0.94583
z	0.09193	-0.17851	-0.08658
μ [Debye]			3.14296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24593517	Eh
Final Single Point Energy	-1406.33142065
Nuclear Repulsion	1959.35157663	Eh
Zero point vibrational energy	0.31156577	Eh
Dispersion correction	-0.085485480	Eh


Total enthalpy	-1405.99797816	Eh
Final Gibbs free energy	-1406.06733709	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License