/GSH GSH-H_tc_106_OptFreq

Title:	/GSH GSH-H_tc_106_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302737
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_106_OptFreq
N	-1.907648	1.255222	-2.565285
H	-1.630062	1.438524	-3.516931
C	-3.270184	0.842787	-2.341659
H	-3.737705	1.390643	-1.517710
C	-3.437611	-0.640534	-2.040093
O	-2.586819	-1.353585	-1.567732
C	-0.866067	1.298189	-1.687389
C	-1.145640	0.950924	-0.215752
O	0.255528	1.589776	-2.037781
N	-0.473008	-0.306420	0.104524
H	-2.201516	0.750968	-0.045746
C	-0.742139	2.118029	0.682594
H	-1.003534	-1.127652	-0.146864
H	0.267717	2.440908	0.457231
H	-1.439001	2.935204	0.499604
O	-4.674484	-1.048013	-2.320851
H	-4.758092	-1.979938	-2.075632
H	-3.856305	1.084270	-3.226982
S	-0.897534	1.616510	2.426958
H	-1.063553	2.840747	2.936849
C	0.788635	-0.463410	0.509761
O	1.575175	0.477937	0.677982
C	1.204959	-1.889784	0.827534
H	0.334679	-2.469930	1.141606
H	1.573132	-2.342196	-0.097139
C	2.301224	-1.972288	1.893921
H	3.246376	-1.587817	1.502519
H	2.458554	-3.021492	2.141287
C	1.962155	-1.235411	3.200691
H	0.883995	-1.259729	3.373726
N	2.353118	0.208759	3.104804
H	2.174877	0.490996	2.087175
H	1.777678	0.800104	3.701790
C	2.607961	-1.916545	4.403143
O	2.412921	-3.062376	4.671934
O	3.402891	-1.083850	5.099656
H	3.782702	-1.572659	5.843888
H	3.329181	0.340241	3.362327

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	1.441047
N1	C7	1.362879
N1	H2	1.008109
C3	C5	1.522897
C3	H4	1.094356
C3	H18	1.088875
C5	O16	1.332186
C5	O6	1.206405
C7	C8	1.537683
C7	O9	1.210691
C8	C12	1.527080
C8	N10	1.461480
C8	H11	1.088007
N10	C21	1.334393
N10	H13	1.009493
C12	S19	1.821668
C12	H15	1.089439
C12	H14	1.083904
O16	H17	0.967268
S19	H20	1.336528
C21	C23	1.519489
C21	O22	1.238175
C23	C26	1.531596
C23	H25	1.093274
C23	H24	1.092061
C26	C29	1.538052
C26	H27	1.092852
C26	H28	1.089391
C29	C34	1.525418
C29	N31	1.499224
C29	H30	1.092228
N31	H32	1.070979
N31	H33	1.018436
N31	H38	1.017990
C34	O36	1.345520
C34	O35	1.192987
O36	H37	0.968025

Total SCF energy

	Value	Units
Total Energy	-1406.24092989	Eh
Nuclear Repulsion	1846.98797897	Eh
Electronic Energy	-3253.22890885	Eh
One Electron Energy	-5578.01970568	Eh
Two Electron Energy	2324.79079682	Eh
Potential Energy	-2807.73668896	Eh
Kinetic Energy	1401.49575908	Eh
Virial Ratio	2.00338579
Dispersion correction	-0.080079729	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.81392	-1.55090	0.26302
y	1.26589	-1.25547	0.01042
z	2.27885	-0.51831	1.76055
μ [Debye]			4.52470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24092989	Eh
Final Single Point Energy	-1406.32256205
Nuclear Repulsion	1846.98797897	Eh
Zero point vibrational energy	0.31020623	Eh
Dispersion correction	-0.080079729	Eh


Total enthalpy	-1405.98845852	Eh
Final Gibbs free energy	-1406.0593302	Eh

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