/GSH GSH-H_ct_091_OptFreq

Title:	/GSH GSH-H_ct_091_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303042
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_091_OptFreq
N	-1.271690	-2.633974	2.296441
H	-1.985246	-3.019983	1.687875
C	-1.091388	-3.225002	3.619438
H	-1.545131	-4.212028	3.618617
C	-1.748541	-2.412660	4.743430
O	-2.563088	-2.880368	5.477863
C	-0.554734	-1.610711	1.847023
C	-0.880362	-1.124869	0.416310
O	0.313351	-1.055109	2.540565
N	-0.026539	-0.020188	0.033561
H	-1.884277	-0.694812	0.478895
C	-0.932579	-2.255491	-0.633465
H	-0.439968	0.899843	0.063272
H	-0.747991	-1.814239	-1.610960
H	-0.179402	-3.017666	-0.442897
O	-1.328632	-1.139925	4.849247
H	-0.631429	-0.962285	4.201006
H	-0.023291	-3.323675	3.824932
S	-2.582647	-3.018995	-0.610881
H	-2.230260	-4.207588	-1.112096
C	1.327449	0.021597	0.043772
O	1.910447	1.100542	0.062687
C	2.118183	-1.276656	-0.004811
H	1.599923	-2.088587	0.502673
H	2.188692	-1.555014	-1.060070
C	3.530033	-1.107581	0.556538
H	4.019157	-0.261619	0.070664
H	4.117662	-1.997070	0.332381
C	3.565693	-0.920798	2.073755
H	3.112138	-1.782074	2.570034
N	2.802474	0.288469	2.518128
H	3.282644	0.696339	3.327149
H	2.757511	0.975028	1.749448
C	4.974650	-0.754164	2.637451
O	5.261145	0.139666	3.389334
O	5.793073	-1.710022	2.221494
H	6.664273	-1.577901	2.623642
H	1.829928	0.024348	2.728345

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	1.460186
N1	C7	1.327806
N1	H2	1.014159
C3	C5	1.534636
C3	H18	1.092152
C3	H4	1.086326
C5	O16	1.344387
C5	O6	1.192321
C7	C8	1.545644
C7	O9	1.242282
C8	C12	1.543716
C8	N10	1.447698
C8	H11	1.093943
N10	C21	1.354671
N10	H13	1.009090
C12	S19	1.818288
C12	H15	1.088349
C12	H14	1.088243
O16	H17	0.968434
S19	H20	1.337216
C21	C23	1.520882
C21	O22	1.226526
C23	C26	1.528731
C23	H25	1.093630
C23	H24	1.088745
C26	C29	1.529087
C26	H27	1.091315
C26	H28	1.089378
C29	C34	1.526656
C29	N31	1.497430
C29	H30	1.092612
N31	H33	1.031627
N31	H38	1.029464
N31	H32	1.025396
C34	O36	1.325331
C34	O35	1.202639
O36	H37	0.968591

Total SCF energy

	Value	Units
Total Energy	-1406.23509745	Eh
Nuclear Repulsion	1843.57369062	Eh
Electronic Energy	-3249.80878806	Eh
One Electron Energy	-5569.10942968	Eh
Two Electron Energy	2319.30064162	Eh
Potential Energy	-2806.88384075	Eh
Kinetic Energy	1400.64874331	Eh
Virial Ratio	2.00398840
Dispersion correction	-0.081321463	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.11454	-3.59016	2.52439
y	-2.93132	2.25121	-0.68011
z	-7.97992	5.95164	-2.02829
μ [Debye]			8.41063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23509745	Eh
Final Single Point Energy	-1406.32188086
Nuclear Repulsion	1843.57369062	Eh
Zero point vibrational energy	0.31167874	Eh
Dispersion correction	-0.081321463	Eh


Total enthalpy	-1405.98625396	Eh
Final Gibbs free energy	-1406.0516091	Eh

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