/GSH GSH-H_cc_278_OptFreq

Title:	/GSH GSH-H_cc_278_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303229
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_278_OptFreq
N	-0.914412	-1.524830	2.376246
H	-0.680683	-2.162539	3.122759
C	-1.168626	-0.147044	2.721652
H	-1.840472	0.326215	2.008887
C	0.105426	0.674845	2.845354
O	1.198052	0.211192	3.032853
C	-0.770649	-2.039104	1.141388
C	-0.925875	-1.085917	-0.058215
O	-0.526754	-3.230350	0.964842
N	0.041452	0.003909	-0.017554
H	-1.901744	-0.606313	0.051426
C	-0.946742	-1.855101	-1.379824
H	-0.309804	0.923770	-0.236056
H	0.016011	-2.330506	-1.561378
H	-1.684760	-2.653077	-1.338687
O	-0.155255	1.979936	2.749239
H	0.675992	2.464956	2.848388
H	-1.674674	-0.114856	3.688961
S	-1.258223	-0.777907	-2.798176
H	-2.589416	-0.728100	-2.673673
C	1.409987	-0.040209	-0.025031
O	2.069409	0.975918	-0.073630
C	2.103458	-1.393974	0.044800
H	1.394977	-2.200350	0.208944
H	2.539450	-1.546050	-0.948411
C	3.190748	-1.372738	1.132545
H	2.822608	-0.833959	2.005096
H	4.078818	-0.840091	0.786239
C	3.569922	-2.766390	1.634111
H	4.316960	-2.706300	2.424208
N	4.167916	-3.587973	0.509082
H	3.425385	-3.842075	-0.147306
H	4.890275	-3.059052	0.019455
C	2.314172	-3.463184	2.155512
O	1.783926	-3.125474	3.168170
O	1.865593	-4.386188	1.292601
H	0.897035	-4.469338	1.412373
H	4.573891	-4.460222	0.849535

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	1.442991
N1	C7	1.345370
N1	H2	1.009249
C3	C5	1.521188
C3	H18	1.092157
C3	H4	1.087835
C5	O16	1.334337
C5	O6	1.201650
C7	C8	1.540035
C7	O9	1.228707
C8	C12	1.529291
C8	N10	1.457771
C8	H11	1.092868
N10	C21	1.369266
N10	H13	1.008597
C12	S19	1.808062
C12	H14	1.088974
C12	H15	1.087717
O16	H17	0.967495
S19	H20	1.337930
C21	C23	1.522648
C21	O22	1.212317
C23	C26	1.538129
C23	H25	1.095301
C23	H24	1.085878
C26	C29	1.528924
C26	H28	1.091929
C26	H27	1.089566
C29	C34	1.527838
C29	N31	1.516010
C29	H30	1.089004
N31	H32	1.023115
N31	H38	1.020560
N31	H33	1.020438
C34	O36	1.340811
C34	O35	1.191925
O36	H37	0.979471

Total SCF energy

	Value	Units
Total Energy	-1406.20735104	Eh
Nuclear Repulsion	1969.98861453	Eh
Electronic Energy	-3376.19596557	Eh
One Electron Energy	-5824.14537274	Eh
Two Electron Energy	2447.94940717	Eh
Potential Energy	-2806.83532947	Eh
Kinetic Energy	1400.62797842	Eh
Virial Ratio	2.00398348
Dispersion correction	-0.085063645	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.19689	-2.31000	2.88689
y	-4.68292	2.14270	-2.54022
z	-2.50955	2.56839	0.05885
μ [Debye]			9.77529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20735104	Eh
Final Single Point Energy	-1406.29991737
Nuclear Repulsion	1969.98861453	Eh
Zero point vibrational energy	0.31053583	Eh
Dispersion correction	-0.085063645	Eh


Total enthalpy	-1405.96430059	Eh
Final Gibbs free energy	-1406.02938525	Eh

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