/GSH GSH-H_cc_201_OptFreq

Title:	/GSH GSH-H_cc_201_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303306
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_201_OptFreq
N	-0.648347	-3.530846	0.237273
H	-0.474094	-4.333075	-0.347235
C	-1.208067	-3.767307	1.540340
H	-2.119922	-3.190290	1.702693
C	-0.265385	-3.502521	2.696736
O	0.899822	-3.176353	2.608931
C	-0.612238	-2.353621	-0.458305
C	-0.952368	-1.056755	0.291001
O	-0.302771	-2.325427	-1.628451
N	0.007114	-0.002533	0.008388
H	-1.009947	-1.229020	1.369432
C	-2.313800	-0.562425	-0.220293
H	-0.369325	0.932785	-0.028849
H	-2.523246	0.430554	0.177424
H	-2.262785	-0.487141	-1.306817
O	-0.885797	-3.676261	3.856566
H	-0.271348	-3.506535	4.582999
H	-1.512469	-4.813251	1.614971
S	-3.701233	-1.654403	0.162067
H	-3.944306	-1.185999	1.392018
C	1.365208	-0.001253	-0.008972
O	1.979950	1.051995	-0.045663
C	2.111589	-1.326332	-0.041603
H	1.630957	-2.069251	0.595620
H	2.016595	-1.708322	-1.059939
C	3.592871	-1.146432	0.285149
H	3.970437	-0.265890	-0.234170
H	4.161897	-2.007507	-0.076871
C	3.913359	-0.962285	1.770287
H	4.986805	-0.837920	1.911341
N	3.492930	-2.183524	2.542061
H	2.462581	-2.289437	2.562793
H	3.883136	-3.026604	2.123153
C	3.166694	0.205289	2.401980
O	2.125680	0.044546	2.987189
O	3.814450	1.341499	2.231691
H	3.247952	2.080343	2.496316
H	3.801213	-2.131999	3.512103

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	1.437770
N1	C7	1.367842
N1	H2	1.007762
C3	C5	1.515260
C3	H18	1.091892
C3	H4	1.091232
C5	O16	1.326764
C5	O6	1.213179
C7	C8	1.535907
C7	O9	1.210705
C8	C12	1.535995
C8	N10	1.453224
C8	H11	1.093620
N10	C21	1.358206
N10	H13	1.008917
C12	S19	1.806540
C12	H15	1.090323
C12	H14	1.089979
O16	H17	0.966467
S19	H20	1.338382
C21	C23	1.521178
C21	O22	1.220076
C23	C26	1.527523
C23	H25	1.091764
C23	H24	1.090408
C26	C29	1.530444
C26	H28	1.093755
C26	H27	1.089772
C29	C34	1.523080
C29	N31	1.504600
C29	H30	1.089793
N31	H32	1.035986
N31	H38	1.019154
N31	H33	1.019082
C34	O36	1.318924
C34	O35	1.204997
O36	H37	0.967903

Total SCF energy

	Value	Units
Total Energy	-1406.22560309	Eh
Nuclear Repulsion	1911.96470434	Eh
Electronic Energy	-3318.19030743	Eh
One Electron Energy	-5708.31340547	Eh
Two Electron Energy	2390.12309804	Eh
Potential Energy	-2806.87171405	Eh
Kinetic Energy	1400.64611096	Eh
Virial Ratio	2.00398351
Dispersion correction	-0.082722217	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.87137	-3.21571	2.65566
y	-3.42492	1.63038	-1.79454
z	1.98297	1.21368	3.19664
μ [Debye]			11.50607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22560309	Eh
Final Single Point Energy	-1406.31276417
Nuclear Repulsion	1911.96470434	Eh
Zero point vibrational energy	0.3105524	Eh
Dispersion correction	-0.082722217	Eh


Total enthalpy	-1405.97812602	Eh
Final Gibbs free energy	-1406.04410623	Eh

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