/GSH GSH-H_tc_135_OptFreq

Title:	/GSH GSH-H_tc_135_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302710
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_135_OptFreq
N	-1.048994	1.742050	-2.311391
H	-1.676252	1.943832	-3.074942
C	0.358908	1.895202	-2.563005
H	0.517034	2.730444	-3.245290
C	1.028324	0.658700	-3.148872
O	0.696815	-0.480889	-2.950669
C	-1.716204	1.460516	-1.160435
C	-0.961548	1.068298	0.127079
O	-2.926538	1.513634	-1.102787
N	0.007291	-0.010729	-0.044483
H	-1.760647	0.639807	0.732814
C	-0.451918	2.298499	0.879377
H	-0.402155	-0.917584	-0.202515
H	-1.302356	2.960317	1.036000
H	0.301003	2.848680	0.324250
O	2.089829	1.003869	-3.890553
H	2.489920	0.195889	-4.239013
H	0.904830	2.133770	-1.649957
S	0.296823	1.918338	2.483506
H	-0.830447	1.766162	3.186441
C	1.333801	0.028367	0.011582
O	1.986013	1.086513	0.060401
C	2.027389	-1.323012	0.011481
H	1.483087	-2.009195	0.665217
H	1.941579	-1.721432	-1.003363
C	3.502609	-1.272401	0.407904
H	4.059663	-0.614849	-0.264223
H	3.917258	-2.273692	0.290024
C	3.765808	-0.842046	1.859269
H	3.061748	-1.329175	2.535128
N	3.641485	0.641286	2.019845
H	4.592080	1.028519	2.054541
H	3.081045	1.016844	1.202186
C	5.190051	-1.189504	2.285877
O	6.026701	-0.345945	2.474298
O	5.367166	-2.498114	2.394401
H	6.284770	-2.676797	2.647671
H	3.156603	0.901320	2.876569

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	1.438386
N1	C7	1.359827
N1	H2	1.008553
C3	C5	1.523251
C3	H18	1.090230
C3	H4	1.090021
C5	O16	1.340159
C5	O6	1.203265
C7	C8	1.543060
C7	O9	1.212870
C8	C12	1.529402
C8	N10	1.460268
C8	H11	1.090449
N10	C21	1.328270
N10	H13	1.007475
C12	S19	1.810626
C12	H14	1.088935
C12	H15	1.085244
O16	H17	0.966607
S19	H20	1.337166
C21	C23	1.518976
C21	O22	1.243960
C23	C26	1.528394
C23	H25	1.093623
C23	H24	1.092924
C26	C29	1.536535
C26	H27	1.092904
C26	H28	1.090144
C29	C34	1.526823
C29	N31	1.497169
C29	H30	1.090771
N31	H33	1.060049
N31	H32	1.027027
N31	H38	1.018187
C34	O36	1.324993
C34	O35	1.202945
O36	H37	0.968540

Total SCF energy

	Value	Units
Total Energy	-1406.23430984	Eh
Nuclear Repulsion	1866.05077592	Eh
Electronic Energy	-3272.28508576	Eh
One Electron Energy	-5615.69334769	Eh
Two Electron Energy	2343.40826193	Eh
Potential Energy	-2806.89719621	Eh
Kinetic Energy	1400.66288637	Eh
Virial Ratio	2.00397770
Dispersion correction	-0.081526518	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.03950	-0.28519	2.75431
y	-1.48874	0.20561	-1.28313
z	2.68362	-1.13478	1.54885
μ [Debye]			8.66883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23430984	Eh
Final Single Point Energy	-1406.32128208
Nuclear Repulsion	1866.05077592	Eh
Zero point vibrational energy	0.31065061	Eh
Dispersion correction	-0.081526518	Eh


Total enthalpy	-1405.98597627	Eh
Final Gibbs free energy	-1406.05195784	Eh

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