/GSH GSH-H_tt_328_OptFreq

Title:	/GSH GSH-H_tt_328_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302162
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_tt_328_OptFreq
N	-2.552929	0.294344	-2.059467
H	-3.184889	0.351673	-1.279488
C	-2.935308	-0.531846	-3.180837
H	-4.020644	-0.563491	-3.268668
C	-2.399385	-1.947692	-2.993088
O	-1.762744	-2.316152	-2.039584
C	-1.252713	0.542753	-1.842726
C	-0.860321	0.995207	-0.427012
O	-0.403388	0.346287	-2.709443
N	0.086051	-0.014684	0.045295
H	-1.734968	0.910189	0.221359
C	-0.413510	2.463091	-0.348462
H	-0.305400	-0.945274	0.045587
H	-1.308880	3.060483	-0.183816
H	0.255230	2.584213	0.498078
O	-2.730088	-2.721027	-4.026498
H	-2.390038	-3.612435	-3.868592
H	-2.536099	-0.127562	-4.110469
S	0.396658	3.095072	-1.852524
H	0.858963	4.210162	-1.277631
C	1.440988	0.037166	-0.000827
O	2.085795	1.076805	-0.049707
C	2.124719	-1.309041	-0.125251
H	3.131808	-1.215827	0.280859
H	1.595563	-2.078175	0.440271
C	2.163180	-1.732463	-1.603507
H	1.147911	-1.828261	-1.999168
H	2.620355	-2.718346	-1.678564
C	2.975746	-0.818222	-2.522634
H	3.967928	-0.643165	-2.096604
N	2.348476	0.528217	-2.711768
H	1.311049	0.465009	-2.815461
H	2.485877	1.108368	-1.870769
C	3.205226	-1.486921	-3.879042
O	3.322779	-2.665364	-4.026027
O	3.303457	-0.579996	-4.869405
H	3.497568	-1.045168	-5.695140
H	2.732874	0.999442	-3.528054

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	1.444394
N1	C7	1.341360
N1	H2	1.005499
C3	C5	1.525478
C3	H18	1.089509
C3	H4	1.089344
C5	O16	1.332422
C5	O6	1.204261
C7	C8	1.537183
C7	O9	1.229288
C8	C12	1.536390
C8	N10	1.462386
C8	H11	1.092072
N10	C21	1.356713
N10	H13	1.009570
C12	S19	1.821531
C12	H14	1.088886
C12	H15	1.085594
O16	H17	0.967045
S19	H20	1.337032
C21	C23	1.515006
C21	O22	1.224343
C23	C26	1.538183
C23	H25	1.091507
C23	H24	1.089882
C26	C29	1.529998
C26	H27	1.093845
C26	H28	1.089315
C29	C34	1.529595
C29	N31	1.497377
C29	H30	1.093879
N31	H32	1.044511
N31	H33	1.030890
N31	H38	1.017908
C34	O36	1.346470
C34	O35	1.193378
O36	H37	0.967420

Total SCF energy

	Value	Units
Total Energy	-1406.24294325	Eh
Nuclear Repulsion	1935.85597029	Eh
Electronic Energy	-3342.09891355	Eh
One Electron Energy	-5755.62455308	Eh
Two Electron Energy	2413.52563953	Eh
Potential Energy	-2806.93529400	Eh
Kinetic Energy	1400.69235075	Eh
Virial Ratio	2.00396275
Dispersion correction	-0.083362715	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.57312	-1.00381	-0.43069
y	1.31201	-1.20832	0.10370
z	5.04503	-5.12797	-0.08293
μ [Debye]			1.14556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24294325	Eh
Final Single Point Energy	-1406.33198701
Nuclear Repulsion	1935.85597029	Eh
Zero point vibrational energy	0.31164559	Eh
Dispersion correction	-0.083362715	Eh


Total enthalpy	-1405.99663297	Eh
Final Gibbs free energy	-1406.06169184	Eh

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