/GSH GSH-H_cc_123_OptFreq

Title:	/GSH GSH-H_cc_123_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303382
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_cc_123_OptFreq
N	-0.177934	-3.505025	0.254761
H	0.446792	-4.239668	-0.040510
C	-1.174637	-3.854178	1.237060
H	-2.090105	-3.270730	1.119449
C	-0.697738	-3.665280	2.670936
O	0.274489	-3.030790	2.989601
C	0.298054	-2.263395	-0.027241
C	-0.569748	-1.066898	0.409666
O	1.331727	-2.094990	-0.643042
N	0.178502	0.170542	0.279943
H	-0.892747	-1.199132	1.444317
C	-1.793792	-0.982624	-0.507121
H	-0.153111	0.831147	-0.409187
H	-1.457860	-0.795736	-1.528443
H	-2.329284	-1.928832	-0.497717
O	-1.520221	-4.267231	3.529790
H	-1.205807	-4.102455	4.429475
H	-1.464386	-4.894969	1.096085
S	-2.869802	0.358600	0.071107
H	-3.741940	0.299366	-0.940940
C	1.400484	0.431404	0.743979
O	2.006976	1.435319	0.318585
C	1.999429	-0.430712	1.830470
H	2.006422	0.192070	2.731512
H	1.369707	-1.285625	2.058410
C	3.416129	-0.941197	1.532306
H	3.453338	-1.377909	0.530577
H	3.637575	-1.744655	2.234519
C	4.537311	0.087052	1.705739
H	4.401684	0.619034	2.650136
N	4.501197	1.113154	0.623038
H	4.839438	0.720815	-0.253759
H	3.443378	1.398284	0.490892
C	5.894589	-0.606430	1.786635
O	6.129654	-1.480756	2.564116
O	6.772798	-0.112384	0.894024
H	7.611221	-0.584740	0.997859
H	5.088202	1.915051	0.838089

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	1.442302
N1	C7	1.359314
N1	H2	1.008547
C3	C5	1.522864
C3	H4	1.091937
C3	H18	1.089529
C5	O16	1.332837
C5	O6	1.203890
C7	C8	1.541289
C7	O9	1.214928
C8	C12	1.531628
C8	N10	1.451883
C8	H11	1.091933
N10	C21	1.332898
N10	H13	1.010577
C12	S19	1.814119
C12	H14	1.091273
C12	H15	1.087267
O16	H17	0.967182
S19	H20	1.337300
C21	C23	1.510775
C21	O22	1.247653
C23	C26	1.535101
C23	H24	1.095346
C23	H25	1.085994
C26	C29	1.531151
C26	H27	1.093418
C26	H28	1.089810
C29	C34	1.526324
C29	N31	1.492123
C29	H30	1.092376
N31	H33	1.103514
N31	H32	1.018386
N31	H38	1.016789
C34	O36	1.346138
C34	O35	1.193389
O36	H37	0.967913

Total SCF energy

	Value	Units
Total Energy	-1406.23045842	Eh
Nuclear Repulsion	1896.61915602	Eh
Electronic Energy	-3302.84961444	Eh
One Electron Energy	-5676.55021290	Eh
Two Electron Energy	2373.70059845	Eh
Potential Energy	-2807.71427015	Eh
Kinetic Energy	1401.48381173	Eh
Virial Ratio	2.00338687
Dispersion correction	-0.079702516	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.19698	1.21328	1.41026
y	0.93832	-0.36571	0.57261
z	-1.92633	1.68456	-0.24177
μ [Debye]			3.91731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23045842	Eh
Final Single Point Energy	-1406.32823446
Nuclear Repulsion	1896.61915602	Eh
Zero point vibrational energy	0.30961566	Eh
Dispersion correction	-0.079702516	Eh


Total enthalpy	-1405.98067621	Eh
Final Gibbs free energy	-1406.0497316	Eh

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