/GSH GSH-H_ct_161_OptFreq

Title:	/GSH GSH-H_ct_161_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302973
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_ct_161_OptFreq
N	-1.582249	-2.665233	-1.921747
H	-1.848136	-3.275470	-1.165615
C	-1.724171	-3.137360	-3.291488
H	-2.255929	-4.084440	-3.285170
C	-0.340008	-3.363865	-3.895150
O	0.185144	-4.434995	-4.045802
C	-1.108196	-1.446134	-1.629620
C	-0.937459	-1.111880	-0.138162
O	-0.781506	-0.645139	-2.509872
N	0.009903	-0.041485	0.058103
H	-0.574677	-2.009377	0.363125
C	-2.285541	-0.726661	0.495554
H	-0.334270	0.900990	-0.055966
H	-2.096461	-0.269802	1.465171
H	-2.797262	0.013306	-0.122807
O	0.338528	-2.240613	-4.200304
H	-0.127227	-1.453072	-3.801307
H	-2.279379	-2.409640	-3.886905
S	-3.430894	-2.112251	0.699605
H	-2.899868	-2.587514	1.832210
C	1.380114	-0.106334	0.002319
O	2.054929	0.899027	-0.019883
C	2.042184	-1.477148	-0.085054
H	2.979230	-1.407422	0.466651
H	1.436740	-2.267873	0.347189
C	2.304126	-1.732089	-1.574783
H	3.043940	-1.002282	-1.916561
H	1.394201	-1.532463	-2.134860
C	2.793914	-3.124033	-1.941630
H	3.773206	-3.342550	-1.509378
N	2.957476	-3.184166	-3.445021
H	2.095217	-2.828594	-3.900430
H	3.744111	-2.611817	-3.749099
C	1.863232	-4.281978	-1.559425
O	0.866078	-4.181010	-0.907314
O	2.346210	-5.424177	-2.060290
H	1.725840	-6.145250	-1.880885
H	3.098715	-4.147437	-3.756901

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	1.455760
N1	C7	1.340249
N1	H2	1.007383
C3	C5	1.526964
C3	H18	1.091950
C3	H4	1.086171
C5	O16	1.347303
C5	O6	1.202414
C7	C8	1.537961
C7	O9	1.234165
C8	C12	1.538608
C8	N10	1.442831
C8	H11	1.090138
N10	C21	1.372879
N10	H13	1.009815
C12	S19	1.809235
C12	H15	1.091687
C12	H14	1.088406
O16	H17	0.998172
S19	H20	1.338155
C21	C23	1.524828
C21	O22	1.211040
C23	C26	1.533917
C23	H24	1.089631
C23	H25	1.085653
C26	C29	1.520519
C26	H27	1.093963
C26	H28	1.086968
C29	C34	1.533977
C29	N31	1.513457
C29	H30	1.092522
N31	H32	1.037940
N31	H38	1.022306
N31	H33	1.019236
C34	O36	1.337442
C34	O35	1.195725
O36	H37	0.967983

Total SCF energy

	Value	Units
Total Energy	-1406.22289771	Eh
Nuclear Repulsion	1959.98323830	Eh
Electronic Energy	-3366.20613601	Eh
One Electron Energy	-5802.78461770	Eh
Two Electron Energy	2436.57848169	Eh
Potential Energy	-2806.85057594	Eh
Kinetic Energy	1400.62767823	Eh
Virial Ratio	2.00399479
Dispersion correction	-0.085136424	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.25098	-3.37332	1.87767
y	0.00059	-2.29153	-2.29095
z	0.13909	-1.37264	-1.23356
μ [Debye]			8.15586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22289771	Eh
Final Single Point Energy	-1406.31458415
Nuclear Repulsion	1959.9832383	Eh
Zero point vibrational energy	0.31138789	Eh
Dispersion correction	-0.085136424	Eh


Total enthalpy	-1405.97939412	Eh
Final Gibbs free energy	-1406.04382753	Eh

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