/GSH GSH-H_tt_065_OptFreq

Title:	/GSH GSH-H_tt_065_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302414
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_065_OptFreq
N	-0.366661	1.446470	-2.389887
H	-0.293232	0.445969	-2.398974
C	-0.395855	2.160559	-3.636699
H	-0.760445	1.502214	-4.428431
C	0.945245	2.695426	-4.100651
O	2.037765	2.285880	-3.767763
C	-0.469406	2.131343	-1.216732
C	-0.735595	1.284399	0.042098
O	-0.439570	3.342101	-1.177677
N	0.030116	0.034579	0.020631
H	-1.787077	0.993179	-0.013749
C	-0.533349	2.094534	1.324529
H	-0.460920	-0.832318	0.160089
H	-0.457517	1.402464	2.164384
H	0.386230	2.671371	1.273218
O	0.787017	3.668952	-4.986065
H	1.655870	3.964847	-5.290539
H	-1.080695	3.005054	-3.564191
S	-1.932885	3.166297	1.712049
H	-1.704322	4.058303	0.743388
C	1.368280	0.020573	-0.035993
O	2.014631	1.069453	-0.098966
C	2.045390	-1.339211	-0.041168
H	2.105697	-1.677457	0.996999
H	1.416867	-2.064744	-0.563405
C	3.463007	-1.322709	-0.623138
H	3.865613	-2.334266	-0.570866
H	4.111139	-0.690392	-0.013530
C	3.577607	-0.858768	-2.089028
H	4.540311	-1.176019	-2.487769
N	3.487712	0.628445	-2.203125
H	3.095790	1.006905	-1.304268
H	4.394522	1.046976	-2.388845
C	2.476029	-1.488763	-2.926172
O	1.492542	-0.901379	-3.294371
O	2.724638	-2.776591	-3.140362
H	2.000375	-3.160754	-3.655196
H	2.821679	0.970595	-2.927830

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	1.437121
N1	C7	1.362314
N1	H2	1.003233
C3	C5	1.516537
C3	H4	1.092329
C3	H18	1.089695
C5	O16	1.325423
C5	O6	1.213319
C7	C8	1.540397
C7	O9	1.211755
C8	C12	1.530311
C8	N10	1.465887
C8	H11	1.092494
N10	C21	1.339435
N10	H13	1.006020
C12	S19	1.804868
C12	H14	1.090902
C12	H15	1.086738
O16	H17	0.967039
S19	H20	1.336495
C21	C23	1.519051
C21	O22	1.233647
C23	C26	1.532514
C23	H24	1.093544
C23	H25	1.092781
C26	C29	1.541820
C26	H28	1.091569
C26	H27	1.089987
C29	C34	1.520256
C29	N31	1.494290
C29	H30	1.089239
N31	H32	1.051085
N31	H38	1.042048
N31	H33	1.015857
C34	O36	1.328979
C34	O35	1.203261
O36	H37	0.968087

Total SCF energy

	Value	Units
Total Energy	-1406.25349078	Eh
Nuclear Repulsion	1904.97732247	Eh
Electronic Energy	-3311.23081325	Eh
One Electron Energy	-5694.19136585	Eh
Two Electron Energy	2382.96055260	Eh
Potential Energy	-2806.93249562	Eh
Kinetic Energy	1400.67900484	Eh
Virial Ratio	2.00397985
Dispersion correction	-0.081592553	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.89067	-4.20211	2.68856
y	-8.57151	5.12653	-3.44498
z	2.04626	-3.65758	-1.61132
μ [Debye]			11.83849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25349078	Eh
Final Single Point Energy	-1406.34108846
Nuclear Repulsion	1904.97732247	Eh
Zero point vibrational energy	0.31046708	Eh
Dispersion correction	-0.081592553	Eh


Total enthalpy	-1406.00616895	Eh
Final Gibbs free energy	-1406.07118577	Eh

Report data

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