/GSH GSH-H_tc_238_OptFreq

Title:	/GSH GSH-H_tc_238_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302611
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_238_OptFreq
N	-1.698585	1.457508	1.941191
H	-2.507405	1.736820	2.476436
C	-0.392359	1.606522	2.544520
H	0.316315	2.111863	1.889005
C	0.253045	0.287587	2.960338
O	1.431366	0.200307	3.187062
C	-1.967723	1.346802	0.593757
C	-0.771904	1.181942	-0.359835
O	-3.101614	1.375011	0.180205
N	0.016104	0.005019	-0.014229
H	-0.107711	2.039233	-0.242951
C	-1.264292	1.113737	-1.806389
H	-0.433841	-0.890589	-0.117735
H	-1.960781	0.282731	-1.924639
H	-1.819742	2.016758	-2.048357
O	-0.553827	-0.768714	3.062846
H	-1.450222	-0.506041	2.809570
H	-0.478585	2.218594	3.444171
S	0.058367	0.837077	-3.004427
H	0.636104	2.039392	-2.896229
C	1.358533	0.016533	-0.001477
O	2.000660	1.075574	0.008848
C	2.063242	-1.324782	-0.033868
H	1.340469	-2.137838	-0.101568
H	2.604212	-1.328429	-0.985671
C	3.015640	-1.642143	1.134829
H	3.619984	-2.504710	0.846934
H	2.442535	-1.944165	2.009894
C	3.928222	-0.512389	1.609634
H	3.351375	0.174466	2.232123
N	4.443952	0.323209	0.476496
H	4.906150	-0.233919	-0.239431
H	3.569688	0.795006	0.087074
C	5.070806	-1.036504	2.468368
O	5.018059	-2.042363	3.105881
O	6.125731	-0.196027	2.436632
H	6.807690	-0.533914	3.034281
H	5.114067	1.010717	0.818054

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	1.446526
N1	C7	1.378503
N1	H2	1.009303
C3	C5	1.526119
C3	H18	1.091531
C3	H4	1.089628
C5	O16	1.333162
C5	O6	1.203105
C7	C8	1.538343
C7	O9	1.207282
C8	C12	1.529580
C8	N10	1.457926
C8	H11	1.090762
N10	C21	1.342539
N10	H13	1.007610
C12	S19	1.805897
C12	H14	1.090711
C12	H15	1.087437
O16	H17	0.967817
S19	H20	1.338300
C21	C23	1.515516
C21	O22	1.238548
C23	C26	1.540660
C23	H25	1.094802
C23	H24	1.089974
C26	C29	1.527936
C26	H27	1.091850
C26	H28	1.088763
C29	C34	1.522373
C29	N31	1.499401
C29	H30	1.091794
N31	H33	1.067042
N31	H38	1.019011
N31	H32	1.018121
C34	O36	1.349176
C34	O35	1.192039
O36	H37	0.967688

Total SCF energy

	Value	Units
Total Energy	-1406.23331868	Eh
Nuclear Repulsion	1882.89021150	Eh
Electronic Energy	-3289.12353017	Eh
One Electron Energy	-5649.17770087	Eh
Two Electron Energy	2360.05417070	Eh
Potential Energy	-2806.88243672	Eh
Kinetic Energy	1400.64911805	Eh
Virial Ratio	2.00398687
Dispersion correction	-0.082445098	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.77572	-1.15945	2.61626
y	0.59206	-0.09603	0.49603
z	-3.05151	2.88208	-0.16943
μ [Debye]			6.78217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23331868	Eh
Final Single Point Energy	-1406.32086463
Nuclear Repulsion	1882.8902115	Eh
Zero point vibrational energy	0.3106402	Eh
Dispersion correction	-0.082445098	Eh


Total enthalpy	-1405.9865229	Eh
Final Gibbs free energy	-1406.05217613	Eh

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