/GSH GSH-H_cc_309_OptFreq

Title:	/GSH GSH-H_cc_309_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303200
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_309_OptFreq
N	-1.554715	-0.704131	2.491227
H	-2.184571	-0.313776	3.180202
C	-0.242399	-1.051459	2.968483
H	-0.148962	-2.113414	3.227731
C	0.078159	-0.265509	4.223958
O	-0.724984	0.311944	4.894777
C	-1.979733	-0.582984	1.200436
C	-1.051116	-1.047585	0.054485
O	-3.058143	-0.110633	0.925379
N	0.003076	-0.016807	-0.071636
H	-1.685360	-0.961223	-0.827382
C	-0.614261	-2.506270	0.163100
H	-0.380611	0.921772	-0.080632
H	-0.170404	-2.826666	-0.779580
H	0.109728	-2.684869	0.954895
O	1.398681	-0.322451	4.499116
H	1.535927	0.108151	5.354626
H	0.520496	-0.824739	2.229450
S	-2.032839	-3.608545	0.361891
H	-2.410449	-3.179113	1.571905
C	1.334328	0.013396	-0.126345
O	1.905161	1.125405	-0.110818
C	2.216184	-1.216571	-0.233454
H	1.669437	-2.110379	-0.505183
H	2.877632	-0.998373	-1.075545
C	3.055374	-1.523566	1.024080
H	3.852483	-2.213114	0.737649
H	2.463434	-2.055949	1.768135
C	3.662045	-0.317788	1.742906
H	2.882668	0.237267	2.271465
N	4.252077	0.661069	0.778728
H	4.937743	0.229135	0.162284
H	3.389833	1.016926	0.221559
C	4.665962	-0.754656	2.804565
O	4.576880	-1.778140	3.410201
O	5.622262	0.174299	2.982681
H	6.217050	-0.119732	3.687773
H	4.715306	1.423295	1.271000

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	1.438952
N1	C7	1.364353
N1	H2	1.011821
C3	C5	1.515484
C3	H4	1.097127
C3	H18	1.086085
C5	O16	1.350086
C5	O6	1.195194
C7	C8	1.546411
C7	O9	1.209024
C8	C12	1.526565
C8	N10	1.479774
C8	H11	1.089685
N10	C21	1.332718
N10	H13	1.014015
C12	S19	1.807454
C12	H14	1.090096
C12	H15	1.087657
O16	H17	0.967549
S19	H20	1.338333
C21	C23	1.517222
C21	O22	1.250062
C23	C26	1.542685
C23	H25	1.092813
C23	H24	1.082433
C26	C29	1.529268
C26	H27	1.092200
C26	H28	1.089698
C29	C34	1.525065
C29	N31	1.495305
C29	H30	1.093110
N31	H33	1.086525
N31	H38	1.018774
N31	H32	1.018189
C34	O36	1.345062
C34	O35	1.192581
O36	H37	0.968185

Total SCF energy

	Value	Units
Total Energy	-1406.20477635	Eh
Nuclear Repulsion	1854.62922327	Eh
Electronic Energy	-3260.83399962	Eh
One Electron Energy	-5591.72607215	Eh
Two Electron Energy	2330.89207252	Eh
Potential Energy	-2806.81215779	Eh
Kinetic Energy	1400.60738145	Eh
Virial Ratio	2.00399641
Dispersion correction	-0.081749690	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.70022	-5.45791	5.24230
y	-1.38514	2.13901	0.75387
z	-5.96777	5.22078	-0.74698
μ [Debye]			13.59518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20477635	Eh
Final Single Point Energy	-1406.29040287
Nuclear Repulsion	1854.62922327	Eh
Zero point vibrational energy	0.31010304	Eh
Dispersion correction	-0.081749690	Eh


Total enthalpy	-1405.95694839	Eh
Final Gibbs free energy	-1406.02361542	Eh

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