/GSH GSH-H_cc_005_OptFreq

Title:	/GSH GSH-H_cc_005_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303500
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_005_OptFreq
N	-1.049003	-2.205775	1.820556
H	-0.890784	-3.083603	2.289342
C	-1.103162	-1.014027	2.624888
H	-1.701135	-0.237339	2.152541
C	0.272600	-0.449379	2.950039
O	1.313300	-1.042371	2.820972
C	-0.991808	-2.290629	0.466066
C	-1.164705	-0.984543	-0.329829
O	-0.821848	-3.359236	-0.092502
N	-0.092013	-0.026888	-0.064036
H	-2.080031	-0.514813	0.037505
C	-1.370854	-1.262491	-1.818236
H	-0.355996	0.947142	-0.064038
H	-1.365764	-0.309741	-2.349098
H	-0.568969	-1.877800	-2.221542
O	0.173600	0.792746	3.428786
H	1.060680	1.110467	3.644752
H	-1.595477	-1.240774	3.573447
S	-2.969493	-2.018049	-2.181131
H	-2.675162	-3.227646	-1.694403
C	1.260695	-0.193853	-0.158569
O	2.011242	0.762180	-0.117250
C	1.783229	-1.619330	-0.227379
H	1.510575	-2.100181	0.712150
H	1.286005	-2.177797	-1.018452
C	3.297438	-1.626670	-0.394539
H	3.704118	-0.756983	0.127597
H	3.571808	-1.536800	-1.450083
C	3.930217	-2.890247	0.188780
H	3.765275	-2.947007	1.264392
N	5.414500	-2.856237	-0.080511
H	5.551785	-3.361480	-0.971628
H	5.757328	-1.898840	-0.158385
C	3.451583	-4.160946	-0.510314
O	4.098082	-4.661330	-1.397474
O	2.292661	-4.576628	-0.045118
H	1.966962	-5.329361	-0.561251
H	5.953638	-3.340922	0.636669

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	1.438800
N1	C7	1.358350
N1	H2	1.007658
C3	C5	1.522259
C3	H18	1.092498
C3	H4	1.088084
C5	O16	1.334869
C5	O6	1.204722
C7	C8	1.539222
C7	O9	1.217705
C8	C12	1.528106
C8	N10	1.462333
C8	H11	1.092430
N10	C21	1.366248
N10	H13	1.009169
C12	S19	1.805051
C12	H14	1.090675
C12	H15	1.088247
O16	H17	0.966695
S19	H20	1.336660
C21	C23	1.519790
C21	O22	1.216153
C23	C26	1.523425
C23	H24	1.090079
C23	H25	1.088537
C26	C29	1.528822
C26	H28	1.094317
C26	H27	1.092872
C29	C34	1.527252
C29	N31	1.508897
C29	H30	1.089665
N31	H32	1.033541
N31	H33	1.019904
N31	H38	1.019773
C34	O36	1.316168
C34	O35	1.206399
O36	H37	0.969061

Total SCF energy

	Value	Units
Total Energy	-1406.21116585	Eh
Nuclear Repulsion	1916.83766251	Eh
Electronic Energy	-3323.04882836	Eh
One Electron Energy	-5718.10793040	Eh
Two Electron Energy	2395.05910204	Eh
Potential Energy	-2806.84641279	Eh
Kinetic Energy	1400.63524695	Eh
Virial Ratio	2.00398099
Dispersion correction	-0.081214850	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.22810	-3.24247	4.98563
y	0.72417	-1.82074	-1.09657
z	0.29127	0.93879	1.23007
μ [Debye]			13.34673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21116585	Eh
Final Single Point Energy	-1406.30220489
Nuclear Repulsion	1916.83766251	Eh
Zero point vibrational energy	0.31041485	Eh
Dispersion correction	-0.081214850	Eh


Total enthalpy	-1405.96527927	Eh
Final Gibbs free energy	-1406.03053348	Eh

Report data

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