/GSH GSH-H_cc_006_OptFreq

Title:	/GSH GSH-H_cc_006_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303499
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_006_OptFreq
N	-1.496479	-2.120515	2.060602
H	-1.386454	-2.896382	2.695980
C	-1.984972	-0.877788	2.618397
H	-2.485874	-0.269858	1.869297
C	-0.858901	-0.087100	3.273026
O	0.154699	-0.587759	3.681617
C	-0.888055	-2.280350	0.875030
C	-0.946708	-1.109429	-0.115325
O	-0.313421	-3.337979	0.594340
N	-0.113359	-0.015662	0.359043
H	-1.968600	-0.727305	-0.083520
C	-0.696499	-1.545313	-1.560761
H	-0.528254	0.903000	0.378728
H	0.329960	-1.872739	-1.708086
H	-1.336334	-2.389998	-1.811470
O	-1.155642	1.208222	3.351806
H	-0.416748	1.669310	3.774559
H	-2.727603	-1.104173	3.385657
S	-0.959742	-0.188343	-2.725958
H	-2.291199	-0.299034	-2.800706
C	1.225189	-0.000040	0.666395
O	1.745011	1.005203	1.097381
C	2.043988	-1.269348	0.477434
H	2.942781	-0.963873	-0.061659
H	1.520511	-2.002999	-0.129206
C	2.433776	-1.858206	1.836146
H	1.562942	-1.962323	2.487256
H	3.114934	-1.176014	2.343570
C	3.120077	-3.214554	1.697164
H	3.949194	-3.159767	0.990037
N	2.157381	-4.271510	1.226457
H	2.087502	-4.953311	1.998290
H	1.201534	-3.896182	1.018464
C	3.646228	-3.724304	3.036897
O	3.204184	-4.716455	3.560007
O	4.603291	-2.952778	3.519650
H	4.897991	-3.300385	4.374240
H	2.491119	-4.760618	0.399628

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	1.447111
N1	C7	1.342128
N1	H2	1.008851
C3	C5	1.523733
C3	H18	1.091531
C3	H4	1.087029
C5	O16	1.331210
C5	O6	1.202078
C7	C8	1.534698
C7	O9	1.235949
C8	C12	1.530322
C8	N10	1.454586
C8	H11	1.091464
N10	C21	1.373470
N10	H13	1.008199
C12	S19	1.807857
C12	H15	1.088915
C12	H14	1.087442
O16	H17	0.968136
S19	H20	1.338140
C21	C23	1.522262
C21	O22	1.210982
C23	C26	1.531270
C23	H24	1.091680
C23	H25	1.086409
C26	C29	1.526435
C26	H27	1.092308
C26	H28	1.089422
C29	C34	1.526946
C29	N31	1.505159
C29	H30	1.091084
N31	H33	1.047748
N31	H32	1.032212
N31	H38	1.016983
C34	O36	1.320709
C34	O35	1.205575
O36	H37	0.968505

Total SCF energy

	Value	Units
Total Energy	-1406.22981305	Eh
Nuclear Repulsion	1886.22352014	Eh
Electronic Energy	-3292.45333319	Eh
One Electron Energy	-5655.64924219	Eh
Two Electron Energy	2363.19590900	Eh
Potential Energy	-2806.87792076	Eh
Kinetic Energy	1400.64810771	Eh
Virial Ratio	2.00398509
Dispersion correction	-0.082650509	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84346	1.11879	0.27533
y	-5.36299	2.76851	-2.59448
z	-3.16345	3.73135	0.56790
μ [Debye]			6.78695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22981305	Eh
Final Single Point Energy	-1406.31866357
Nuclear Repulsion	1886.22352014	Eh
Zero point vibrational energy	0.31086152	Eh
Dispersion correction	-0.082650509	Eh


Total enthalpy	-1405.98169772	Eh
Final Gibbs free energy	-1406.0475977	Eh

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