/GSH GSH-H_tc_053_OptFreq

Title:	/GSH GSH-H_tc_053_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302789
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_tc_053_OptFreq
N	-0.128547	3.541591	-0.070928
H	0.025661	4.320879	0.549837
C	0.496930	3.621421	-1.377211
H	0.880338	4.635986	-1.500265
C	-0.432163	3.376403	-2.554154
O	-0.195124	2.589927	-3.450690
C	-0.398810	2.380246	0.602499
C	-0.773828	1.162132	-0.255328
O	-0.477381	2.323751	1.806671
N	0.042780	-0.001325	0.054691
H	-0.656717	1.370189	-1.318306
C	-2.241790	0.848860	0.035696
H	-0.440227	-0.888215	0.023373
H	-2.350960	0.639043	1.097892
H	-2.843728	1.721993	-0.212843
O	-1.527402	4.119758	-2.526831
H	-2.054279	3.929127	-3.316331
H	1.339330	2.940207	-1.467329
S	-2.771048	-0.583495	-0.950525
H	-3.675378	-1.054002	-0.086441
C	1.369237	0.020209	0.023310
O	2.020867	1.077707	-0.029915
C	2.101201	-1.298917	-0.046461
H	2.897316	-1.277917	0.701260
H	1.453954	-2.139405	0.202937
C	2.675644	-1.524397	-1.461354
H	1.870915	-1.777467	-2.151723
H	3.337811	-2.391604	-1.422607
C	3.437467	-0.355335	-2.093481
H	4.080426	-0.736806	-2.889806
N	4.310709	0.355554	-1.102597
H	3.629386	0.745496	-0.392169
H	5.014274	-0.244108	-0.680055
C	2.622506	0.792347	-2.715642
O	3.135226	1.878106	-2.840901
O	1.404995	0.460667	-3.074499
H	0.909527	1.268888	-3.374767
H	4.747075	1.152366	-1.572821

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	1.450507
N1	C7	1.369404
N1	H2	1.008176
C3	C5	1.519356
C3	H4	1.091552
C3	H18	1.087112
C5	O16	1.323961
C5	O6	1.215939
C7	C8	1.536329
C7	O9	1.208054
C8	C12	1.528969
C8	N10	1.454851
C8	H11	1.089461
N10	C21	1.327003
N10	H13	1.010371
C12	S19	1.817797
C12	H15	1.089248
C12	H14	1.088210
O16	H17	0.968117
S19	H20	1.336350
C21	C23	1.510209
C21	O22	1.243285
C23	C26	1.543615
C23	H24	1.092395
C23	H25	1.089747
C26	C29	1.531883
C26	H28	1.091794
C26	H27	1.090065
C29	C34	1.538967
C29	N31	1.499922
C29	H30	1.092268
N31	H32	1.058756
N31	H38	1.022954
N31	H33	1.016435
C34	O36	1.311916
C34	O35	1.207247
O36	H37	0.994420

Total SCF energy

	Value	Units
Total Energy	-1406.23734523	Eh
Nuclear Repulsion	1953.86422624	Eh
Electronic Energy	-3360.10157147	Eh
One Electron Energy	-5791.52698621	Eh
Two Electron Energy	2431.42541474	Eh
Potential Energy	-2806.88510693	Eh
Kinetic Energy	1400.64776170	Eh
Virial Ratio	2.00399071
Dispersion correction	-0.084231232	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.14295	-5.14382	2.99913
y	-7.88969	6.18577	-1.70392
z	2.09750	-2.50257	-0.40507
μ [Debye]			8.82784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23734523	Eh
Final Single Point Energy	-1406.32723929
Nuclear Repulsion	1953.86422624	Eh
Zero point vibrational energy	0.31167132	Eh
Dispersion correction	-0.084231232	Eh


Total enthalpy	-1405.99216929	Eh
Final Gibbs free energy	-1406.05673947	Eh

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