/GSH GSH-H_ct_011_OptFreq

Title:	/GSH GSH-H_ct_011_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303122
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_ct_011_OptFreq
N	-1.355493	-1.982717	-2.716862
H	-2.057307	-2.533701	-2.256251
C	-1.103851	-2.201653	-4.121966
H	-1.955460	-2.716573	-4.567630
C	0.144537	-3.034810	-4.364409
O	0.717238	-3.673922	-3.514734
C	-0.548231	-1.189943	-1.996759
C	-0.833781	-1.080058	-0.483446
O	0.389855	-0.594370	-2.519446
N	-0.037075	-0.022426	0.091127
H	-0.558516	-2.037399	-0.032311
C	-2.314035	-0.830541	-0.177524
H	-0.440535	0.900967	-0.007644
H	-2.922974	-1.669595	-0.511174
H	-2.446465	-0.756586	0.899695
O	0.504469	-2.975009	-5.639489
H	1.317800	-3.481661	-5.766321
H	-0.984574	-1.248867	-4.636942
S	-2.951344	0.670005	-0.975423
H	-2.986154	1.442304	0.115068
C	1.322665	0.003876	0.076799
O	1.929721	1.066381	0.120812
C	2.065997	-1.322318	0.059799
H	2.062261	-1.693534	1.088705
H	1.554705	-2.070933	-0.542241
C	3.511769	-1.162991	-0.401338
H	4.056445	-2.085145	-0.200790
H	3.991597	-0.370233	0.173793
C	3.697956	-0.868080	-1.887484
H	4.760902	-0.711323	-2.083550
N	2.987470	0.386551	-2.316457
H	1.976005	0.180628	-2.435353
H	3.055538	1.101586	-1.585031
C	3.214293	-1.941507	-2.865641
O	2.949818	-1.662830	-4.007014
O	3.123290	-3.142298	-2.320641
H	2.606733	-3.709568	-2.922818
H	3.342146	0.713727	-3.212476

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	1.444152
N1	C7	1.341160
N1	H2	1.004136
C3	C5	1.520330
C3	H4	1.090411
C3	H18	1.089600
C5	O16	1.326256
C5	O6	1.207642
C7	C8	1.543933
C7	O9	1.227972
C8	C12	1.531992
C8	N10	1.443420
C8	H11	1.093524
N10	C21	1.360070
N10	H13	1.012517
C12	S19	1.815060
C12	H14	1.089101
C12	H15	1.087845
O16	H17	0.966587
S19	H20	1.336723
C21	C23	1.520402
C21	O22	1.224488
C23	C26	1.525873
C23	H24	1.093829
C23	H25	1.088254
C26	C29	1.526522
C26	H28	1.090631
C26	H27	1.089614
C29	C34	1.530675
C29	N31	1.504296
C29	H30	1.092185
N31	H32	1.039039
N31	H33	1.025130
N31	H38	1.017688
C34	O36	1.321819
C34	O35	1.204301
O36	H37	0.975317

Total SCF energy

	Value	Units
Total Energy	-1406.25103703	Eh
Nuclear Repulsion	1974.60997731	Eh
Electronic Energy	-3380.86101434	Eh
One Electron Energy	-5832.38421227	Eh
Two Electron Energy	2451.52319792	Eh
Potential Energy	-2806.93531718	Eh
Kinetic Energy	1400.68428015	Eh
Virial Ratio	2.00397431
Dispersion correction	-0.084932636	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.38554	-1.80877	0.57676
y	0.23428	-0.56416	-0.32988
z	6.54191	-6.41655	0.12536
μ [Debye]			1.71866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25103703	Eh
Final Single Point Energy	-1406.34535094
Nuclear Repulsion	1974.60997731	Eh
Zero point vibrational energy	0.31150755	Eh
Dispersion correction	-0.084932636	Eh


Total enthalpy	-1406.00769105	Eh
Final Gibbs free energy	-1406.07128993	Eh

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