/GSH GSH-H_tc_344_OptFreq

Title:	/GSH GSH-H_tc_344_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302509
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_344_OptFreq
N	-1.929024	0.809293	2.094490
H	-2.384680	1.312743	2.839331
C	-1.711869	-0.606357	2.307157
H	-2.081935	-0.845250	3.303778
C	-2.455919	-1.489884	1.315635
O	-1.918162	-2.085829	0.407211
C	-1.397315	1.666003	1.162486
C	-0.788177	1.156447	-0.154550
O	-1.487173	2.862798	1.315353
N	0.029858	-0.048747	-0.060643
H	-0.138347	1.968896	-0.471915
C	-1.874237	0.933315	-1.214037
H	-0.444148	-0.946686	-0.091077
H	-1.374523	0.679679	-2.148804
H	-2.516244	0.099534	-0.930466
O	-3.761636	-1.528815	1.547168
H	-4.184656	-2.084447	0.877236
H	-0.656676	-0.871865	2.268184
S	-2.866488	2.435722	-1.440361
H	-3.523378	1.967987	-2.508247
C	1.354698	-0.020445	0.015265
O	1.990644	1.047367	0.092557
C	2.060141	-1.363941	-0.023141
H	1.384264	-2.135161	0.350345
H	2.232959	-1.606487	-1.076858
C	3.370355	-1.416867	0.775533
H	3.612973	-2.462168	0.965856
H	3.238672	-0.943373	1.751345
C	4.605059	-0.806549	0.099991
H	5.485963	-1.041956	0.700235
N	4.505619	0.675122	-0.043364
H	4.882296	0.938166	-0.959649
H	3.440013	0.945331	0.001764
C	4.857094	-1.356784	-1.300833
O	5.003406	-0.646953	-2.260090
O	4.900612	-2.683685	-1.307351
H	5.098461	-2.989215	-2.204792
H	5.010798	1.167948	0.687194

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	1.447912
N1	C7	1.373062
N1	H2	1.007905
C3	C5	1.522283
C3	H4	1.089620
C3	H18	1.088782
C5	O16	1.326657
C5	O6	1.212257
C7	C8	1.537947
C7	O9	1.209860
C8	C12	1.533567
C8	N10	1.459621
C8	H11	1.087692
N10	C21	1.327315
N10	H13	1.015826
C12	S19	1.814666
C12	H14	1.089878
C12	H15	1.089851
O16	H17	0.967720
S19	H20	1.338156
C21	C23	1.517928
C21	O22	1.245240
C23	C26	1.535364
C23	H25	1.094995
C23	H24	1.091367
C26	C29	1.534060
C26	H28	1.092587
C26	H27	1.089835
C29	C34	1.525971
C29	N31	1.491907
C29	H30	1.091651
N31	H33	1.100257
N31	H32	1.025015
N31	H38	1.015775
C34	O36	1.327630
C34	O35	1.202265
O36	H37	0.968449

Total SCF energy

	Value	Units
Total Energy	-1406.23390697	Eh
Nuclear Repulsion	1805.20005481	Eh
Electronic Energy	-3211.43396178	Eh
One Electron Energy	-5494.92485335	Eh
Two Electron Energy	2283.49089158	Eh
Potential Energy	-2806.86228152	Eh
Kinetic Energy	1400.62837455	Eh
Virial Ratio	2.00400216
Dispersion correction	-0.078749752	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.83211	-4.95608	3.87604
y	-6.69790	3.88244	-2.81546
z	2.22549	-1.62976	0.59573
μ [Debye]			12.27069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23390697	Eh
Final Single Point Energy	-1406.31710556
Nuclear Repulsion	1805.20005481	Eh
Zero point vibrational energy	0.30986754	Eh
Dispersion correction	-0.078749752	Eh


Total enthalpy	-1405.98336872	Eh
Final Gibbs free energy	-1406.04964125	Eh

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