/GSH GSH-H_cc_249_OptFreq

Title:	/GSH GSH-H_cc_249_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303258
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_249_OptFreq
N	-1.910498	-1.396658	2.483541
H	-1.713658	-1.244279	3.461680
C	-3.287674	-1.250820	2.047873
H	-3.842006	-0.721504	2.824733
C	-4.045806	-2.554889	1.787166
O	-5.047205	-2.569686	1.135501
C	-0.781679	-1.344280	1.718652
C	-0.951779	-1.426482	0.188587
O	0.315203	-1.226277	2.224893
N	0.242637	-0.924337	-0.480484
H	-1.716418	-0.697832	-0.086763
C	-1.479802	-2.777032	-0.343862
H	0.132149	-0.036093	-0.946857
H	-2.563922	-2.788039	-0.257789
H	-1.248450	-2.819208	-1.407211
O	-3.538152	-3.663532	2.345328
H	-2.669982	-3.475383	2.724957
H	-3.373666	-0.643386	1.148491
S	-0.859154	-4.275478	0.479053
H	-2.041127	-4.890462	0.578763
C	1.536171	-1.255532	-0.356477
O	2.377594	-0.472410	-0.840878
C	1.959697	-2.568651	0.245660
H	1.161100	-2.984665	0.844838
H	2.124804	-3.260360	-0.585901
C	3.197053	-2.495678	1.149907
H	3.236520	-3.426302	1.715271
H	3.072749	-1.692561	1.880170
C	4.561656	-2.360152	0.471244
H	5.343240	-2.508464	1.220836
N	4.752801	-1.000259	-0.121583
H	5.477430	-1.008877	-0.837222
H	3.780090	-0.705101	-0.542891
C	4.795176	-3.442632	-0.580141
O	4.373473	-4.554429	-0.478301
O	5.562256	-3.001338	-1.593619
H	5.721805	-3.733652	-2.205955
H	5.004049	-0.323962	0.595118

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	1.451788
N1	C7	1.364563
N1	H2	1.009317
C3	C5	1.530793
C3	H4	1.091316
C3	H18	1.088696
C5	O16	1.341024
C5	O6	1.194858
C7	C8	1.541684
C7	O9	1.213818
C8	C12	1.544764
C8	N10	1.458230
C8	H11	1.091522
N10	C21	1.341006
N10	H13	1.009301
C12	S19	1.818718
C12	H15	1.089043
C12	H14	1.087587
O16	H17	0.966042
S19	H20	1.336117
C21	C23	1.505399
C21	O22	1.247364
C23	C26	1.534287
C23	H25	1.094173
C23	H24	1.081591
C26	C29	1.530063
C26	H28	1.092581
C26	H27	1.089612
C29	C34	1.526992
C29	N31	1.495757
C29	H30	1.093050
N31	H33	1.100357
N31	H32	1.018480
N31	H38	1.016938
C34	O36	1.345470
C34	O35	1.193439
O36	H37	0.967830

Total SCF energy

	Value	Units
Total Energy	-1406.21927336	Eh
Nuclear Repulsion	1849.66461460	Eh
Electronic Energy	-3255.88388796	Eh
One Electron Energy	-5582.49670282	Eh
Two Electron Energy	2326.61281486	Eh
Potential Energy	-2807.68444571	Eh
Kinetic Energy	1401.46517234	Eh
Virial Ratio	2.00339224
Dispersion correction	-0.082405132	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.06609	-1.91843	4.14767
y	5.17622	-2.98357	2.19265
z	0.03934	-0.35509	-0.31575
μ [Debye]			11.95200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21927336	Eh
Final Single Point Energy	-1406.30685477
Nuclear Repulsion	1849.6646146	Eh
Zero point vibrational energy	0.30979101	Eh
Dispersion correction	-0.082405132	Eh


Total enthalpy	-1405.96977992	Eh
Final Gibbs free energy	-1406.04021498	Eh

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