/GSH GSH-H_tc_283_OptFreq

Title:	/GSH GSH-H_tc_283_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302570
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_283_OptFreq
N	0.284112	3.528484	-0.340836
H	0.551957	4.165723	-1.077663
C	1.015023	3.681582	0.900405
H	0.536164	4.414267	1.561591
C	2.433128	4.165896	0.688737
O	3.384074	3.825743	1.362790
C	-0.193081	2.349556	-0.861750
C	-0.843036	1.280346	0.049105
O	-0.257614	2.174869	-2.056465
N	-0.028387	0.064839	0.089365
H	-1.735462	1.029478	-0.525630
C	-1.315360	1.666814	1.453277
H	-0.522587	-0.809424	0.039272
H	-1.823274	0.797828	1.877312
H	-0.495862	1.901881	2.127626
O	2.537555	5.066656	-0.278742
H	3.460164	5.349313	-0.350628
H	1.093313	2.742696	1.430636
S	-2.578268	2.958532	1.459468
H	-1.876741	3.884446	0.797186
C	1.317231	0.039636	0.062780
O	2.012801	1.039987	-0.000062
C	1.956470	-1.344239	0.130660
H	1.320235	-2.030688	0.699919
H	1.981155	-1.743566	-0.886486
C	3.396402	-1.302679	0.649061
H	3.968510	-0.593030	0.051088
H	3.856885	-2.284451	0.513925
C	3.590285	-0.882369	2.111795
H	4.627524	-1.039920	2.403127
N	2.705648	-1.675939	3.042542
H	1.930061	-1.016419	3.264945
H	2.352285	-2.532376	2.621575
C	3.195673	0.574275	2.387351
O	2.143115	0.806014	2.952880
O	4.094322	1.407359	1.976627
H	3.755427	2.347367	1.914343
H	3.177409	-1.910950	3.914420

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	1.448568
N1	C7	1.374386
N1	H2	1.010311
C3	C5	1.513402
C3	H4	1.096950
C3	H18	1.081102
C5	O16	1.326005
C5	O6	1.214228
C7	C8	1.547678
C7	O9	1.209142
C8	C12	1.531061
C8	N10	1.463807
C8	H11	1.090724
N10	C21	1.346117
N10	H13	1.005524
C12	S19	1.806519
C12	H14	1.092208
C12	H15	1.087005
O16	H17	0.967610
S19	H20	1.337189
C21	C23	1.525891
C21	O22	1.220028
C23	C26	1.530971
C23	H24	1.095474
C23	H25	1.093004
C26	C29	1.534224
C26	H28	1.092787
C26	H27	1.090175
C29	C34	1.534100
C29	N31	1.509512
C29	H30	1.088835
N31	H32	1.042096
N31	H38	1.018803
N31	H33	1.017626
C34	O36	1.292398
C34	O35	1.217130
O36	H37	1.001171

Total SCF energy

	Value	Units
Total Energy	-1406.21159675	Eh
Nuclear Repulsion	1947.98074303	Eh
Electronic Energy	-3354.19233978	Eh
One Electron Energy	-5780.29603132	Eh
Two Electron Energy	2426.10369154	Eh
Potential Energy	-2806.84393802	Eh
Kinetic Energy	1400.63234127	Eh
Virial Ratio	2.00398338
Dispersion correction	-0.083306752	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.78740	-1.26483	2.52257
y	-14.73808	10.06198	-4.67610
z	4.80685	-2.11072	2.69613
μ [Debye]			15.14417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21159675	Eh
Final Single Point Energy	-1406.30114249
Nuclear Repulsion	1947.98074303	Eh
Zero point vibrational energy	0.31073767	Eh
Dispersion correction	-0.083306752	Eh


Total enthalpy	-1405.96686954	Eh
Final Gibbs free energy	-1406.03156752	Eh

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