/GSH GSH-H_cc_111_OptFreq

Title:	/GSH GSH-H_cc_111_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303394
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_111_OptFreq
N	-2.086102	-2.136948	-2.092437
H	-2.599435	-1.971707	-2.945712
C	-1.960721	-3.506532	-1.644937
H	-1.502848	-3.568347	-0.663283
C	-1.120841	-4.321158	-2.616465
O	-0.080515	-4.893137	-2.355359
C	-1.613484	-0.992733	-1.507607
C	-0.930446	-1.098705	-0.135208
O	-1.784651	0.090384	-2.019608
N	-0.007967	-0.002963	0.035438
H	-0.390028	-2.033515	-0.034935
C	-2.034041	-1.063049	0.935033
H	-0.394028	0.925192	-0.066568
H	-2.488301	-0.071164	0.938430
H	-2.826516	-1.772582	0.697987
O	-1.657066	-4.346650	-3.826521
H	-1.090085	-4.857026	-4.422378
H	-2.944979	-3.980347	-1.585187
S	-1.440495	-1.369177	2.614498
H	-1.452960	-2.705189	2.539015
C	1.351101	-0.034250	0.086691
O	2.022618	0.969308	0.192055
C	2.032735	-1.400759	0.042888
H	1.529296	-2.060299	-0.667053
H	3.033016	-1.196534	-0.343979
C	2.088003	-2.022720	1.445657
H	1.122427	-1.918468	1.945629
H	2.816565	-1.493888	2.065431
C	2.396366	-3.517987	1.423525
H	2.423895	-3.933464	2.430567
N	3.755415	-3.762571	0.802154
H	3.737225	-3.481809	-0.180632
H	4.475393	-3.225030	1.286831
C	1.324995	-4.230539	0.600679
O	0.182641	-4.253596	0.966570
O	1.793782	-4.700828	-0.545157
H	1.036701	-4.920150	-1.160850
H	4.008992	-4.751041	0.822363

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	1.446284
N1	C7	1.369168
N1	H2	1.009403
C3	C5	1.520816
C3	H18	1.093999
C3	H4	1.084949
C5	O16	1.323791
C5	O6	1.215572
C7	C8	1.536636
C7	O9	1.210201
C8	C12	1.537729
C8	N10	1.442476
C8	H11	1.084424
N10	C21	1.360394
N10	H13	1.010406
C12	S19	1.807378
C12	H14	1.090963
C12	H15	1.089791
O16	H17	0.967986
S19	H20	1.338201
C21	C23	1.527708
C21	O22	1.212091
C23	C26	1.535464
C23	H24	1.091998
C23	H25	1.091758
C26	C29	1.526893
C26	H28	1.092971
C26	H27	1.092327
C29	C34	1.527299
C29	N31	1.514245
C29	H30	1.089731
N31	H32	1.022265
N31	H33	1.020897
N31	H38	1.020678
C34	O36	1.324339
C34	O35	1.199742
O36	H37	1.000176

Total SCF energy

	Value	Units
Total Energy	-1406.20872846	Eh
Nuclear Repulsion	1911.59905332	Eh
Electronic Energy	-3317.80778179	Eh
One Electron Energy	-5706.69934406	Eh
Two Electron Energy	2388.89156228	Eh
Potential Energy	-2806.82281059	Eh
Kinetic Energy	1400.61408213	Eh
Virial Ratio	2.00399442
Dispersion correction	-0.081994935	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.38339	-3.74433	3.63906
y	-5.03929	0.67449	-4.36480
z	4.32368	-3.95541	0.36827
μ [Debye]			14.47483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20872846	Eh
Final Single Point Energy	-1406.29687622
Nuclear Repulsion	1911.59905332	Eh
Zero point vibrational energy	0.31069433	Eh
Dispersion correction	-0.081994935	Eh


Total enthalpy	-1405.9615229	Eh
Final Gibbs free energy	-1406.02746856	Eh

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