/GSH GSH-H_tc_250_OptFreq

Title:	/GSH GSH-H_tc_250_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302600
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_250_OptFreq
N	-2.219696	0.995023	-2.237066
H	-2.186783	1.023460	-3.244556
C	-3.427859	0.489488	-1.634933
H	-3.740602	1.087252	-0.773892
C	-3.322913	-0.956497	-1.167125
O	-2.290330	-1.530169	-0.922681
C	-0.989453	1.101920	-1.662362
C	-0.886556	1.011788	-0.130514
O	0.012760	1.290956	-2.319440
N	0.033711	-0.080563	0.172643
H	-1.831741	0.719784	0.321855
C	-0.497112	2.379750	0.430734
H	-0.394286	-0.990577	0.087831
H	0.387070	2.754335	-0.074298
H	-1.313457	3.074379	0.232476
O	-4.529697	-1.500608	-1.017110
H	-4.425081	-2.401826	-0.681876
H	-4.238749	0.564703	-2.357873
S	-0.124004	2.366455	2.197004
H	-1.386642	2.377820	2.639553
C	1.358769	-0.034063	0.230202
O	2.000292	1.034093	0.243719
C	2.052579	-1.382435	0.264737
H	1.410010	-2.098056	0.780081
H	2.122282	-1.733328	-0.768708
C	3.432513	-1.414591	0.931987
H	3.710167	-2.461091	1.055550
H	3.380712	-0.983035	1.935208
C	4.589344	-0.751208	0.176730
H	5.530255	-1.049257	0.646075
N	4.495833	0.738453	0.237749
H	3.403424	0.977877	0.209582
H	4.880767	1.093402	1.108917
C	4.686219	-1.236322	-1.267529
O	4.446136	-2.360170	-1.592752
O	5.108632	-0.269101	-2.098656
H	5.184153	-0.634279	-2.991702
H	4.988067	1.171724	-0.541132

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	1.441453
N1	C7	1.362061
N1	H2	1.008428
C3	C5	1.523394
C3	H4	1.093856
C3	H18	1.088964
C5	O16	1.332250
C5	O6	1.206267
C7	C8	1.537943
C7	O9	1.213226
C8	C12	1.529047
C8	N10	1.460146
C8	H11	1.087786
N10	C21	1.327122
N10	H13	1.009208
C12	S19	1.805297
C12	H15	1.090062
C12	H14	1.084965
O16	H17	0.967223
S19	H20	1.337996
C21	C23	1.516797
C21	O22	1.246071
C23	C26	1.533126
C23	H25	1.093615
C23	H24	1.091141
C26	C29	1.532563
C26	H28	1.093333
C26	H27	1.089735
C29	C34	1.526632
C29	N31	1.493840
C29	H30	1.092900
N31	H32	1.118693
N31	H38	1.018172
N31	H33	1.016414
C34	O36	1.343399
C34	O35	1.194338
O36	H37	0.967776

Total SCF energy

	Value	Units
Total Energy	-1406.24346218	Eh
Nuclear Repulsion	1826.14260251	Eh
Electronic Energy	-3232.38606469	Eh
One Electron Energy	-5537.60567819	Eh
Two Electron Energy	2305.21961349	Eh
Potential Energy	-2806.89257983	Eh
Kinetic Energy	1400.64911765	Eh
Virial Ratio	2.00399411
Dispersion correction	-0.078755119	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.38744	-1.77872	1.60872
y	0.10329	-0.55663	-0.45334
z	4.52486	-3.91626	0.60859
μ [Debye]			4.52117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24346218	Eh
Final Single Point Energy	-1406.32671883
Nuclear Repulsion	1826.14260251	Eh
Zero point vibrational energy	0.30947589	Eh
Dispersion correction	-0.078755119	Eh


Total enthalpy	-1405.99393516	Eh
Final Gibbs free energy	-1406.05993483	Eh

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