/GSH GSH-H_tt_115_OptFreq

Title:	/GSH GSH-H_tt_115_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302364
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_115_OptFreq
N	0.004282	3.308853	-1.462955
H	-0.020267	3.745239	-0.551326
C	0.384014	4.107951	-2.601194
H	-0.070706	3.692313	-3.503524
C	1.879295	4.175247	-2.859691
O	2.699685	3.387804	-2.459032
C	-0.065068	1.971841	-1.517536
C	-0.724600	1.252824	-0.321360
O	0.258865	1.317877	-2.506883
N	0.011399	0.033407	-0.023575
H	-1.677510	0.921469	-0.745311
C	-1.097038	2.083662	0.906922
H	-0.476434	-0.840210	-0.117417
H	-1.828885	2.832848	0.602835
H	-1.580448	1.415397	1.618469
O	2.169751	5.218369	-3.637583
H	3.120586	5.222422	-3.812610
H	0.001113	5.119834	-2.477129
S	0.309521	2.908450	1.716697
H	-0.452846	3.608406	2.566203
C	1.358655	0.014122	-0.024805
O	2.009790	1.055893	0.009129
C	2.019585	-1.330849	-0.220979
H	2.961985	-1.335172	0.327907
H	1.394654	-2.132496	0.176026
C	2.253578	-1.590319	-1.720440
H	1.321818	-1.455092	-2.277607
H	2.554267	-2.628248	-1.858139
C	3.350158	-0.746969	-2.373027
H	4.271075	-0.819244	-1.787092
N	3.003261	0.700438	-2.441976
H	2.964665	1.103572	-1.489091
H	3.657757	1.233144	-3.009603
C	3.685963	-1.290827	-3.761821
O	3.696176	-2.454529	-4.027129
O	4.004685	-0.306356	-4.621613
H	4.247490	-0.708182	-5.467740
H	2.050021	0.871932	-2.803692

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	1.441646
N1	C7	1.339921
N1	H2	1.010991
C3	C5	1.518952
C3	H4	1.092577
C3	H18	1.088996
C5	O16	1.333261
C5	O6	1.205667
C7	C8	1.543634
C7	O9	1.229394
C8	C12	1.528947
C8	N10	1.455111
C8	H11	1.094335
N10	C21	1.347395
N10	H13	1.004985
C12	S19	1.820555
C12	H14	1.090573
C12	H15	1.089294
O16	H17	0.966819
S19	H20	1.338956
C21	C23	1.511377
C21	O22	1.228989
C23	C26	1.539630
C23	H25	1.091233
C23	H24	1.090602
C26	C29	1.529574
C26	H27	1.094028
C26	H28	1.089345
C29	C34	1.528822
C29	N31	1.489993
C29	H30	1.093907
N31	H32	1.035373
N31	H38	1.033884
N31	H33	1.017026
C34	O36	1.345366
C34	O35	1.193606
O36	H37	0.967651

Total SCF energy

	Value	Units
Total Energy	-1406.25430174	Eh
Nuclear Repulsion	1915.11591406	Eh
Electronic Energy	-3321.37021581	Eh
One Electron Energy	-5714.55829461	Eh
Two Electron Energy	2393.18807880	Eh
Potential Energy	-2806.95000504	Eh
Kinetic Energy	1400.69570329	Eh
Virial Ratio	2.00396846
Dispersion correction	-0.082761080	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.52021	4.21647	-0.30375
y	-3.61423	3.57170	-0.04253
z	2.70599	-3.16843	-0.46244
μ [Debye]			1.41045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25430174	Eh
Final Single Point Energy	-1406.34282784
Nuclear Repulsion	1915.11591406	Eh
Zero point vibrational energy	0.31166393	Eh
Dispersion correction	-0.082761080	Eh


Total enthalpy	-1406.00707973	Eh
Final Gibbs free energy	-1406.07195088	Eh

Report data

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