/GSH GSH-H_cc_055_OptFreq

Title:	/GSH GSH-H_cc_055_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303450
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_055_OptFreq
N	-2.036977	-0.514011	-2.780124
H	-1.843563	-0.357899	-3.758851
C	-3.308486	-0.002165	-2.314609
H	-3.958009	0.131242	-3.178647
C	-3.165466	1.329422	-1.593418
O	-2.121094	1.767644	-1.183287
C	-0.901487	-0.721850	-2.085674
C	-0.842230	-1.021412	-0.571248
O	0.176165	-0.745150	-2.689908
N	0.004190	-0.005231	0.019759
H	-0.312605	-1.971194	-0.540837
C	-2.115910	-1.227240	0.246109
H	-0.385724	0.929325	0.000893
H	-2.628897	-0.284797	0.428785
H	-2.799704	-1.903086	-0.263581
O	-4.346107	1.922560	-1.444906
H	-4.224708	2.749320	-0.956812
H	-3.825234	-0.693896	-1.650642
S	-1.739624	-1.906676	1.882965
H	-1.727565	-3.193139	1.515623
C	1.359090	-0.013540	-0.001954
O	1.986222	1.042612	0.024248
C	2.096314	-1.344597	-0.024967
H	2.133481	-1.689394	1.011883
H	1.567894	-2.109724	-0.587857
C	3.517766	-1.194672	-0.559073
H	4.072387	-2.113300	-0.370262
H	4.024386	-0.383946	-0.035775
C	3.604698	-0.943078	-2.060624
H	4.636449	-0.701489	-2.325822
N	2.762989	0.229876	-2.488961
H	1.767961	-0.064855	-2.595144
H	2.777221	0.945695	-1.747852
C	3.207045	-2.155559	-2.902372
O	3.126689	-3.271269	-2.484678
O	3.000724	-1.792475	-4.179563
H	2.768915	-2.579336	-4.692065
H	3.075959	0.606358	-3.380302

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	1.447559
N1	C7	1.347143
N1	H2	1.009795
C3	C5	1.521084
C3	H18	1.089207
C3	H4	1.089146
C5	O16	1.329580
C5	O6	1.204558
C7	C8	1.544906
C7	O9	1.235708
C8	C12	1.527317
C8	N10	1.448565
C8	H11	1.087894
N10	C21	1.355099
N10	H13	1.012810
C12	S19	1.811773
C12	H14	1.088451
C12	H15	1.088176
O16	H17	0.967732
S19	H20	1.337936
C21	C23	1.521756
C21	O22	1.228592
C23	C26	1.525868
C23	H24	1.093309
C23	H25	1.086965
C26	C29	1.524963
C26	H28	1.089854
C26	H27	1.089556
C29	C34	1.528652
C29	N31	1.505911
C29	H30	1.092339
N31	H32	1.043179
N31	H33	1.030457
N31	H38	1.016945
C34	O36	1.343732
C34	O35	1.194041
O36	H37	0.967235

Total SCF energy

	Value	Units
Total Energy	-1406.23663644	Eh
Nuclear Repulsion	1890.76323478	Eh
Electronic Energy	-3296.99987122	Eh
One Electron Energy	-5665.48740728	Eh
Two Electron Energy	2368.48753606	Eh
Potential Energy	-2806.90348563	Eh
Kinetic Energy	1400.66684919	Eh
Virial Ratio	2.00397653
Dispersion correction	-0.082488940	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.22041	-3.04034	0.18008
y	-1.80508	2.19432	0.38924
z	-1.58289	-0.80220	-2.38509
μ [Debye]			6.15965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23663644	Eh
Final Single Point Energy	-1406.32389386
Nuclear Repulsion	1890.76323478	Eh
Zero point vibrational energy	0.31167543	Eh
Dispersion correction	-0.082488940	Eh


Total enthalpy	-1405.9885864	Eh
Final Gibbs free energy	-1406.05402706	Eh

Report data

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