/GSH GSH-H_tc_001_OptFreq

Title:	/GSH GSH-H_tc_001_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302840
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_tc_001_OptFreq
N	-2.660749	0.129611	1.384828
H	-3.640821	-0.109730	1.384867
C	-1.858831	-0.365339	2.469789
H	-0.965865	0.249696	2.605372
C	-1.383492	-1.810076	2.269792
O	-1.268822	-2.324227	1.187752
C	-2.290811	0.854461	0.290443
C	-0.804202	1.200071	0.121982
O	-3.115183	1.204345	-0.528508
N	-0.063099	-0.042260	-0.018374
H	-0.456471	1.728847	1.018219
C	-0.599884	2.165792	-1.046531
H	-0.566416	-0.913328	0.096278
H	-1.285882	3.004149	-0.946137
H	0.419883	2.543345	-1.017140
O	-1.040462	-2.475005	3.373539
H	-1.223092	-1.973506	4.175597
H	-2.431116	-0.289057	3.397734
S	-0.808816	1.467411	-2.700253
H	-2.105139	1.152617	-2.590565
C	1.293133	-0.073900	-0.037417
O	1.985274	0.927612	-0.002958
C	1.897777	-1.459097	-0.209307
H	2.477460	-1.692485	0.684949
H	1.117159	-2.221523	-0.277859
C	2.838479	-1.487232	-1.421887
H	3.099747	-2.520887	-1.663213
H	3.762768	-0.964024	-1.182340
C	2.257712	-0.787667	-2.652557
H	2.194056	0.285436	-2.461726
N	0.874789	-1.255873	-2.997489
H	0.603477	-2.079405	-2.465053
H	0.181321	-0.487729	-2.825877
C	3.088683	-1.003113	-3.911768
O	2.614126	-1.464374	-4.918981
O	4.344052	-0.622491	-3.749426
H	4.830715	-0.762939	-4.574938
H	0.887552	-1.500378	-3.999437

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	1.437076
N1	C7	1.363796
N1	H2	1.008873
C3	C5	1.534018
C3	H18	1.092891
C3	H4	1.092721
C5	O16	1.333438
C5	O6	1.203458
C7	C8	1.535523
C7	O9	1.213544
C8	C12	1.529636
C8	N10	1.453382
C8	H11	1.097161
N10	C21	1.356735
N10	H13	1.012538
C12	S19	1.807259
C12	H14	1.087895
C12	H15	1.087812
O16	H17	0.963406
S19	H20	1.338499
C21	C23	1.521155
C21	O22	1.217897
C23	C26	1.534947
C23	H25	1.093324
C23	H24	1.090961
C26	C29	1.530108
C26	H27	1.093134
C26	H28	1.088779
C29	C34	1.523989
C29	N31	1.500224
C29	H30	1.091796
N31	H33	1.048997
N31	H38	1.031429
N31	H32	1.017499
C34	O36	1.321809
C34	O35	1.205174
O36	H37	0.968523

Total SCF energy

	Value	Units
Total Energy	-1406.22979340	Eh
Nuclear Repulsion	1880.75372940	Eh
Electronic Energy	-3286.98352280	Eh
One Electron Energy	-5644.81826856	Eh
Two Electron Energy	2357.83474577	Eh
Potential Energy	-2806.87502492	Eh
Kinetic Energy	1400.64523153	Eh
Virial Ratio	2.00398714
Dispersion correction	-0.083027363	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.97646	-2.24757	0.72889
y	-1.57705	0.38523	-1.19182
z	3.43761	-2.84948	0.58813
μ [Debye]			3.85284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2297934	Eh
Final Single Point Energy	-1406.31815538
Nuclear Repulsion	1880.7537294	Eh
Zero point vibrational energy	0.31083422	Eh
Dispersion correction	-0.083027363	Eh


Total enthalpy	-1405.983262	Eh
Final Gibbs free energy	-1406.04866246	Eh

Report data

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