/GSH GSH-H_tc_363_OptFreq

Title:	/GSH GSH-H_tc_363_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302492
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_363_OptFreq
N	-2.937768	-0.006766	0.833364
H	-3.688531	0.102106	1.499523
C	-2.668808	-1.361920	0.392703
H	-1.794842	-1.809935	0.865367
C	-2.513379	-1.469074	-1.124321
O	-1.536499	-1.954265	-1.650091
C	-2.062252	1.069543	0.917714
C	-0.799530	1.146297	0.040758
O	-2.360871	2.024449	1.591017
N	-0.018013	-0.068629	-0.036244
H	-0.169070	1.884274	0.533621
C	-1.245255	1.721055	-1.316752
H	-0.444324	-0.916607	-0.362558
H	-2.007993	1.102937	-1.791950
H	-1.680514	2.704619	-1.144455
O	-3.496339	-0.969039	-1.862675
H	-4.170281	-0.554702	-1.307906
H	-3.528820	-1.976058	0.669471
S	0.071124	1.859751	-2.547406
H	1.020037	2.346438	-1.735591
C	1.345799	-0.079222	-0.003048
O	2.035622	0.914341	0.103193
C	1.938744	-1.474484	-0.149249
H	2.418279	-1.726229	0.798212
H	1.147059	-2.215495	-0.295819
C	2.987868	-1.561201	-1.261141
H	3.223979	-2.609954	-1.454993
H	3.912813	-1.081228	-0.946289
C	2.582559	-0.866197	-2.562678
H	2.623619	0.214647	-2.411249
N	1.162659	-1.155999	-2.985145
H	1.132290	-1.374257	-3.983097
H	0.726517	-1.924250	-2.475141
C	3.570021	-1.190221	-3.678116
O	4.750083	-1.175750	-3.518050
O	2.951528	-1.468312	-4.844679
H	3.622402	-1.640630	-5.520691
H	0.597467	-0.294185	-2.821064

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	1.450160
N1	C7	1.389994
N1	H2	1.009587
C3	C5	1.528726
C3	H18	1.092422
C3	H4	1.089929
C5	O16	1.327182
C5	O6	1.210842
C7	C8	1.539289
C7	O9	1.205967
C8	C12	1.540081
C8	N10	1.446632
C8	H11	1.088579
N10	C21	1.364257
N10	H13	1.003638
C12	S19	1.807374
C12	H14	1.090712
C12	H15	1.089282
O16	H17	0.966251
S19	H20	1.340277
C21	C23	1.523061
C21	O22	1.214212
C23	C26	1.531171
C23	H25	1.094233
C23	H24	1.091335
C26	C29	1.530132
C26	H27	1.092341
C26	H28	1.088590
C29	C34	1.524557
C29	N31	1.509496
C29	H30	1.092172
N31	H38	1.043594
N31	H32	1.021992
N31	H33	1.020065
C34	O36	1.349347
C34	O35	1.190956
O36	H37	0.967862

Total SCF energy

	Value	Units
Total Energy	-1406.20874327	Eh
Nuclear Repulsion	1917.35983458	Eh
Electronic Energy	-3323.56857785	Eh
One Electron Energy	-5716.33760616	Eh
Two Electron Energy	2392.76902831	Eh
Potential Energy	-2806.84166882	Eh
Kinetic Energy	1400.63292555	Eh
Virial Ratio	2.00398093
Dispersion correction	-0.084838064	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26061	-0.79851	-1.05912
y	-6.05350	3.54395	-2.50955
z	1.51266	-2.90294	-1.39028
μ [Debye]			7.77326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20874327	Eh
Final Single Point Energy	-1406.3008128
Nuclear Repulsion	1917.35983458	Eh
Zero point vibrational energy	0.31102845	Eh
Dispersion correction	-0.084838064	Eh


Total enthalpy	-1405.96406497	Eh
Final Gibbs free energy	-1406.02963902	Eh

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