/GSH GSH-H_tc_310_OptFreq

Title:	/GSH GSH-H_tc_310_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302543
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_310_OptFreq
N	-0.905645	1.984058	-2.772055
H	-1.095363	1.686581	-3.719822
C	0.110657	2.994588	-2.657055
H	-0.097414	3.784984	-3.384605
C	1.508648	2.467862	-2.946614
O	1.736953	1.388584	-3.431563
C	-1.156559	0.944002	-1.907294
C	-1.002816	1.038589	-0.367207
O	-1.594780	-0.102710	-2.330428
N	-0.029242	0.009432	0.018751
H	-1.968285	0.658712	-0.031612
C	-0.795598	2.362529	0.360898
H	-0.403793	-0.917390	0.133653
H	-0.785380	2.143436	1.429973
H	0.157760	2.827629	0.136813
O	2.529070	3.285199	-2.645699
H	2.229590	4.106762	-2.240297
H	0.095474	3.468127	-1.678132
S	-2.186411	3.499881	0.147545
H	-2.259403	3.446468	-1.187070
C	1.291917	0.121600	-0.142857
O	1.836112	1.198730	-0.429287
C	2.107078	-1.147521	0.001855
H	2.852591	-0.983112	0.784131
H	1.473394	-1.970206	0.332839
C	2.786409	-1.548528	-1.321647
H	2.103398	-1.403313	-2.164233
H	3.015967	-2.612945	-1.288491
C	4.115738	-0.851477	-1.611043
H	4.756338	-0.906467	-0.726470
N	3.930746	0.595085	-1.920708
H	3.387570	0.741431	-2.787058
H	3.317807	1.019228	-1.180242
C	4.872597	-1.561496	-2.733303
O	4.938488	-2.749363	-2.823937
O	5.469023	-0.687577	-3.561759
H	5.956125	-1.184888	-4.234425
H	4.816947	1.084585	-2.013848

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	1.437799
N1	C7	1.375677
N1	H2	1.011310
C3	C5	1.521730
C3	H4	1.094234
C3	H18	1.087548
C5	O16	1.341585
C5	O6	1.205048
C7	C8	1.550629
C7	O9	1.211068
C8	C12	1.525088
C8	N10	1.468324
C8	H11	1.090441
N10	C21	1.335724
N10	H13	1.006226
C12	S19	1.809268
C12	H14	1.091342
C12	H15	1.084170
O16	H17	0.963849
S19	H20	1.337676
C21	C23	1.515288
C21	O22	1.240322
C23	C26	1.540764
C23	H24	1.093058
C23	H25	1.089916
C26	C29	1.528642
C26	H27	1.094323
C26	H28	1.089394
C29	C34	1.528539
C29	N31	1.490857
C29	H30	1.093555
N31	H33	1.050658
N31	H32	1.032966
N31	H38	1.016680
C34	O36	1.343800
C34	O35	1.193140
O36	H37	0.968022

Total SCF energy

	Value	Units
Total Energy	-1406.22831559	Eh
Nuclear Repulsion	1899.15261454	Eh
Electronic Energy	-3305.38093013	Eh
One Electron Energy	-5681.51472287	Eh
Two Electron Energy	2376.13379274	Eh
Potential Energy	-2806.87488710	Eh
Kinetic Energy	1400.64657151	Eh
Virial Ratio	2.00398512
Dispersion correction	-0.082696724	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.89720	-1.24570	2.65150
y	-0.22774	0.94917	0.72143
z	4.26540	-3.92979	0.33561
μ [Debye]			7.03649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22831559	Eh
Final Single Point Energy	-1406.31654129
Nuclear Repulsion	1899.15261454	Eh
Zero point vibrational energy	0.31137706	Eh
Dispersion correction	-0.082696724	Eh


Total enthalpy	-1405.98103587	Eh
Final Gibbs free energy	-1406.04626187	Eh

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