/GSH GSH-H_tc_232_OptFreq

Title:	/GSH GSH-H_tc_232_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302617
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_232_OptFreq
N	-1.115793	1.562935	-2.429944
H	-0.935112	2.191600	-3.198225
C	-1.257195	0.157459	-2.758012
H	-1.577466	0.089716	-3.800110
C	-2.312174	-0.552837	-1.914623
O	-2.092397	-1.592803	-1.351071
C	-0.668264	2.080002	-1.228762
C	-0.815372	1.189962	0.026639
O	-0.246183	3.206661	-1.160863
N	0.031305	-0.008362	-0.039747
H	-1.838979	0.816887	0.056234
C	-0.586437	2.017340	1.288897
H	-0.446391	-0.895552	-0.119173
H	-0.489771	1.356715	2.149229
H	0.322692	2.603643	1.189687
O	-3.497068	0.052890	-1.819264
H	-3.474961	0.915146	-2.253920
H	-0.329346	-0.406978	-2.660947
S	-1.936268	3.189196	1.558716
H	-2.735609	2.350182	2.228708
C	1.360192	0.008218	-0.064516
O	1.998861	1.074319	-0.078731
C	2.051272	-1.343521	-0.049272
H	2.180491	-1.629416	0.999747
H	1.386239	-2.091094	-0.485622
C	3.397092	-1.390133	-0.784418
H	3.317197	-0.912854	-1.765566
H	3.641136	-2.437476	-0.965143
C	4.594352	-0.791623	-0.031993
H	4.624757	-1.171028	0.990080
N	4.525199	0.696848	0.009099
H	5.029453	1.058726	-0.806424
H	3.474640	0.985939	-0.014548
C	5.897064	-1.146954	-0.744702
O	6.523144	-0.337886	-1.375687
O	6.206471	-2.428158	-0.595793
H	7.022318	-2.618234	-1.081999
H	4.983331	1.077642	0.833632

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	1.450168
N1	C7	1.382201
N1	H2	1.009020
C3	C5	1.526043
C3	H4	1.092305
C3	H18	1.090374
C5	O16	1.334156
C5	O6	1.203089
C7	C8	1.545912
C7	O9	1.205041
C8	C12	1.526519
C8	N10	1.468758
C8	H11	1.089877
N10	C21	1.329221
N10	H13	1.010746
C12	S19	1.807787
C12	H14	1.089009
C12	H15	1.086328
O16	H17	0.965867
S19	H20	1.338574
C21	C23	1.518230
C21	O22	1.242848
C23	C26	1.534224
C23	H24	1.094931
C23	H25	1.091575
C26	C29	1.535509
C26	H27	1.093997
C26	H28	1.090480
C29	C34	1.526851
C29	N31	1.490643
C29	H30	1.090645
N31	H33	1.089866
N31	H32	1.024844
N31	H38	1.017224
C34	O36	1.326420
C34	O35	1.201961
O36	H37	0.968572

Total SCF energy

	Value	Units
Total Energy	-1406.22976905	Eh
Nuclear Repulsion	1815.66810338	Eh
Electronic Energy	-3221.89787243	Eh
One Electron Energy	-5515.16019558	Eh
Two Electron Energy	2293.26232315	Eh
Potential Energy	-2806.85808849	Eh
Kinetic Energy	1400.62831943	Eh
Virial Ratio	2.00399924
Dispersion correction	-0.079488590	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.75891	-2.98426	3.77465
y	-6.43620	4.34121	-2.09499
z	1.06458	-1.30005	-0.23547
μ [Debye]			10.98940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22976905	Eh
Final Single Point Energy	-1406.3140287
Nuclear Repulsion	1815.66810338	Eh
Zero point vibrational energy	0.30984936	Eh
Dispersion correction	-0.079488590	Eh


Total enthalpy	-1405.98072878	Eh
Final Gibbs free energy	-1406.04693403	Eh

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