/GSH GSH-H_tt_250_OptFreq

Title:	/GSH GSH-H_tt_250_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302235
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_250_OptFreq
N	0.055075	2.976725	-1.995603
H	-0.044616	3.625252	-1.235119
C	0.446614	3.485683	-3.289406
H	-0.165479	3.025875	-4.069407
C	1.895808	3.217561	-3.662145
O	2.627234	2.414223	-3.140353
C	-0.101747	1.669406	-1.762875
C	-0.679650	1.224381	-0.404322
O	0.138753	0.821161	-2.625225
N	0.014041	0.007530	-0.018346
H	-1.711433	0.937030	-0.621145
C	-0.713613	2.287009	0.695038
H	-0.463753	-0.862700	-0.171246
H	0.287567	2.647166	0.922446
H	-1.327243	3.128931	0.366505
O	2.246859	3.979202	-4.698785
H	3.159427	3.773593	-4.943519
H	0.266145	4.558800	-3.324153
S	-1.526562	1.704442	2.197305
H	-0.539856	0.899674	2.604702
C	1.371834	0.011983	-0.019343
O	2.000794	1.057071	0.022773
C	2.058986	-1.334664	-0.160448
H	2.133176	-1.802085	0.824217
H	1.430616	-1.998055	-0.761707
C	3.467930	-1.213248	-0.756096
H	3.816264	-2.210705	-1.038001
H	4.157871	-0.840355	-0.000855
C	3.589651	-0.255078	-1.944047
H	3.474518	0.770716	-1.599457
N	2.536014	-0.457177	-2.987616
H	2.301580	-1.441279	-3.102939
H	1.661460	0.083915	-2.798961
C	4.919097	-0.350853	-2.674614
O	4.995874	-0.414288	-3.875536
O	5.950953	-0.325219	-1.841290
H	6.769833	-0.351020	-2.356702
H	2.933966	-0.136539	-3.876276

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	1.444392
N1	C7	1.337101
N1	H2	1.004421
C3	C5	1.520193
C3	H4	1.092924
C3	H18	1.088741
C5	O16	1.333400
C5	O6	1.205240
C7	C8	1.541975
C7	O9	1.233291
C8	C12	1.529354
C8	N10	1.452897
C8	H11	1.092776
N10	C21	1.357801
N10	H13	1.004473
C12	S19	1.804737
C12	H15	1.092387
C12	H14	1.088021
O16	H17	0.966928
S19	H20	1.336867
C21	C23	1.518403
C21	O22	1.220481
C23	C26	1.534491
C23	H25	1.093823
C23	H24	1.092498
C26	C29	1.531056
C26	H27	1.093493
C26	H28	1.088787
C29	C34	1.519976
C29	N31	1.496673
C29	H30	1.088233
N31	H33	1.045570
N31	H38	1.025130
N31	H32	1.018192
C34	O36	1.326579
C34	O35	1.205045
O36	H37	0.967925

Total SCF energy

	Value	Units
Total Energy	-1406.25252168	Eh
Nuclear Repulsion	1896.59017096	Eh
Electronic Energy	-3302.84269264	Eh
One Electron Energy	-5677.65675863	Eh
Two Electron Energy	2374.81406598	Eh
Potential Energy	-2806.93428423	Eh
Kinetic Energy	1400.68176255	Eh
Virial Ratio	2.00397718
Dispersion correction	-0.081711368	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70177	1.33387	0.63210
y	-5.09604	4.03092	-1.06512
z	0.88028	-2.13895	-1.25867
μ [Debye]			4.48847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25252168	Eh
Final Single Point Energy	-1406.33920168
Nuclear Repulsion	1896.59017096	Eh
Zero point vibrational energy	0.31079049	Eh
Dispersion correction	-0.081711368	Eh


Total enthalpy	-1406.00408599	Eh
Final Gibbs free energy	-1406.06982424	Eh

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