/GSH GSH-H_tt_350_OptFreq

Title:	/GSH GSH-H_tt_350_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302144
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_tt_350_OptFreq
N	0.611448	2.549785	1.637705
H	1.329274	2.446983	0.933811
C	0.776223	3.422677	2.767406
H	1.685862	4.013955	2.640963
C	0.905184	2.692953	4.090280
O	1.371560	1.578494	4.238655
C	-0.593426	1.952954	1.439049
C	-0.754139	1.226177	0.091791
O	-1.481161	2.000196	2.268610
N	0.010597	-0.010023	0.073602
H	-0.359949	1.875230	-0.693936
C	-2.226897	0.940030	-0.189816
H	-0.501009	-0.843489	0.327798
H	-2.799388	1.853179	-0.044263
H	-2.337729	0.621301	-1.223946
O	0.493647	3.435656	5.101248
H	0.617562	2.952698	5.930036
H	-0.064010	4.112485	2.852353
S	-2.915969	-0.352727	0.891056
H	-3.321795	-1.168500	-0.088367
C	1.347848	-0.051265	-0.082753
O	2.037269	0.948551	-0.246378
C	1.987077	-1.420077	0.073842
H	1.249429	-2.219913	0.041098
H	2.687014	-1.561715	-0.749293
C	2.772194	-1.433523	1.391168
H	3.551821	-0.670978	1.311459
H	3.257056	-2.401317	1.541104
C	1.903488	-1.080320	2.606836
H	1.268923	-0.220648	2.390036
N	2.744080	-0.693237	3.785414
H	2.611857	-1.414367	4.509206
H	3.730470	-0.622598	3.546846
C	1.025047	-2.222473	3.103282
O	1.198028	-2.745513	4.173722
O	0.078873	-2.547666	2.233488
H	-0.467702	-3.254419	2.607978
H	2.400065	0.221552	4.134504

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	1.437121
N1	C7	1.359188
N1	H2	1.010598
C3	C5	1.516286
C3	H4	1.092264
C3	H18	1.090432
C5	O16	1.320237
C5	O6	1.217186
C7	C8	1.539200
C7	O9	1.215926
C8	C12	1.526499
C8	N10	1.453734
C8	H11	1.092713
N10	C21	1.346992
N10	H13	1.010456
C12	S19	1.820529
C12	H15	1.087794
C12	H14	1.087554
O16	H17	0.967209
S19	H20	1.337703
C21	C23	1.518809
C21	O22	1.225441
C23	C26	1.533603
C23	H25	1.089736
C23	H24	1.088547
C26	C29	1.535334
C26	H27	1.093456
C26	H28	1.092793
C29	C34	1.524018
C29	N31	1.498491
C29	H30	1.090280
N31	H38	1.037810
N31	H32	1.030236
N31	H33	1.017286
C34	O36	1.325721
C34	O35	1.203883
O36	H37	0.968755

Total SCF energy

	Value	Units
Total Energy	-1406.24839457	Eh
Nuclear Repulsion	1914.27552931	Eh
Electronic Energy	-3320.52392388	Eh
One Electron Energy	-5712.53967804	Eh
Two Electron Energy	2392.01575415	Eh
Potential Energy	-2806.92823025	Eh
Kinetic Energy	1400.67983568	Eh
Virial Ratio	2.00397561
Dispersion correction	-0.081491899	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.56452	-4.89997	2.66455
y	-2.46889	1.24859	-1.22029
z	-4.83318	5.76949	0.93631
μ [Debye]			7.82015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24839457	Eh
Final Single Point Energy	-1406.33525264
Nuclear Repulsion	1914.27552931	Eh
Zero point vibrational energy	0.31128942	Eh
Dispersion correction	-0.081491899	Eh


Total enthalpy	-1405.99929396	Eh
Final Gibbs free energy	-1406.0648045	Eh

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