/GSH GSH-H_cc_188_OptFreq

Title:	/GSH GSH-H_cc_188_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303319
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_188_OptFreq
N	-1.217057	-2.242570	-1.722889
H	-1.114602	-3.137513	-2.179710
C	-1.442023	-1.086738	-2.569860
H	-2.152855	-1.358188	-3.351949
C	-0.208705	-0.530899	-3.260320
O	-0.219524	0.502890	-3.860621
C	-0.921117	-2.271455	-0.426265
C	-0.899732	-1.020293	0.456556
O	-0.610273	-3.345292	0.124461
N	-0.050534	0.045434	-0.037340
H	-0.483806	-1.410797	1.382284
C	-2.291185	-0.531966	0.912207
H	-0.440935	0.977004	-0.019917
H	-2.941094	-1.401069	1.017955
H	-2.183299	-0.103141	1.907108
O	0.877382	-1.325832	-3.153410
H	1.575760	-0.908298	-3.676768
H	-1.892862	-0.273948	-2.009033
S	-3.183820	0.657221	-0.117203
H	-2.675748	1.771597	0.420480
C	1.324361	0.026534	0.095810
O	1.961338	1.042034	0.252393
C	2.039041	-1.313546	-0.082746
H	1.381141	-2.109412	-0.417587
H	2.716566	-1.127459	-0.917182
C	2.909756	-1.761990	1.091926
H	3.540745	-0.933125	1.415095
H	3.581643	-2.549233	0.741698
C	2.193380	-2.284554	2.339883
H	2.951578	-2.683330	3.019189
N	1.236804	-3.409181	2.062411
H	0.678597	-3.584041	2.900435
H	0.519403	-3.252704	1.280846
C	1.433223	-1.235995	3.143897
O	0.289744	-1.384452	3.495836
O	2.202699	-0.199414	3.424834
H	1.707175	0.444567	3.951122
H	1.744924	-4.259860	1.826900

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	1.450489
N1	C7	1.330281
N1	H2	1.010003
C3	C5	1.518804
C3	H4	1.091160
C3	H18	1.085546
C5	O16	1.350160
C5	O6	1.195491
C7	C8	1.531417
C7	O9	1.246214
C8	C12	1.543445
C8	N10	1.449429
C8	H11	1.087410
N10	C21	1.381457
N10	H13	1.010217
C12	S19	1.808493
C12	H14	1.090369
C12	H15	1.088742
O16	H17	0.967455
S19	H20	1.337563
C21	C23	1.529204
C21	O22	1.208924
C23	C26	1.529412
C23	H25	1.090849
C23	H24	1.085520
C26	C29	1.530903
C26	H28	1.092631
C26	H27	1.090689
C29	C34	1.524386
C29	N31	1.502270
C29	H30	1.093317
N31	H33	1.072377
N31	H32	1.021986
N31	H38	1.018482
C34	O36	1.321181
C34	O35	1.205589
O36	H37	0.968109

Total SCF energy

	Value	Units
Total Energy	-1406.21332742	Eh
Nuclear Repulsion	1945.20554959	Eh
Electronic Energy	-3351.41887701	Eh
One Electron Energy	-5773.27316939	Eh
Two Electron Energy	2421.85429238	Eh
Potential Energy	-2806.85894846	Eh
Kinetic Energy	1400.64562104	Eh
Virial Ratio	2.00397510
Dispersion correction	-0.084279474	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.85067	-3.49001	1.36066
y	-7.73700	4.69663	-3.04037
z	5.04534	-2.80117	2.24416
μ [Debye]			10.20889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21332742	Eh
Final Single Point Energy	-1406.30288249
Nuclear Repulsion	1945.20554959	Eh
Zero point vibrational energy	0.31048978	Eh
Dispersion correction	-0.084279474	Eh


Total enthalpy	-1405.96863166	Eh
Final Gibbs free energy	-1406.03445416	Eh

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