/GSH GSH-H_tc_146_OptFreq

Title:	/GSH GSH-H_tc_146_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302699
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_146_OptFreq
N	0.215380	3.155227	-1.611658
H	0.398062	3.337311	-2.589956
C	1.045892	3.933186	-0.707900
H	0.906845	3.611365	0.316860
C	0.750369	5.432084	-0.767354
O	1.597202	6.244119	-0.532318
C	-0.219504	1.868063	-1.474643
C	-0.692900	1.238866	-0.138564
O	-0.350478	1.158164	-2.454275
N	0.054828	-0.004893	0.044001
H	-1.711095	0.935706	-0.390135
C	-0.773824	2.010355	1.177781
H	-0.418459	-0.868248	-0.156022
H	-1.182944	1.336469	1.930225
H	0.208383	2.309750	1.535653
O	-0.505026	5.776283	-1.082018
H	-1.051161	4.980623	-1.140952
H	2.104598	3.804888	-0.933392
S	-1.798292	3.497458	1.105121
H	-2.970471	2.873809	0.938645
C	1.402482	0.009520	0.025826
O	2.052569	1.043256	0.027943
C	2.092170	-1.351522	0.022149
H	2.250058	-1.646339	1.063755
H	1.465099	-2.114914	-0.437024
C	3.429458	-1.207636	-0.699374
H	3.927310	-0.323669	-0.290442
H	3.259674	-1.017160	-1.764143
C	4.344588	-2.418744	-0.534606
H	4.488334	-2.663985	0.518325
N	5.707399	-2.063550	-1.093640
H	5.637957	-1.884083	-2.097942
H	6.067760	-1.223107	-0.638454
C	3.803719	-3.654567	-1.245404
O	2.863495	-4.265947	-0.846253
O	4.498055	-3.921368	-2.367812
H	4.104113	-4.687123	-2.812069
H	6.382219	-2.820250	-0.971698

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	1.453186
N1	C7	1.365536
N1	H2	1.011728
C3	C5	1.528909
C3	H18	1.090030
C3	H4	1.083068
C5	O16	1.339217
C5	O6	1.196565
C7	C8	1.550838
C7	O9	1.216877
C8	C12	1.527910
C8	N10	1.462656
C8	H11	1.091749
N10	C21	1.347854
N10	H13	1.004685
C12	S19	1.807288
C12	H14	1.089804
C12	H15	1.087401
O16	H17	0.966856
S19	H20	1.338154
C21	C23	1.525817
C21	O22	1.221158
C23	C26	1.526315
C23	H24	1.093978
C23	H25	1.089415
C26	C29	1.526890
C26	H28	1.094916
C26	H27	1.093837
C29	C34	1.524805
C29	N31	1.515235
C29	H30	1.090628
N31	H32	1.022572
N31	H33	1.021469
N31	H38	1.021199
C34	O36	1.346508
C34	O35	1.190432
O36	H37	0.968987

Total SCF energy

	Value	Units
Total Energy	-1406.18864120	Eh
Nuclear Repulsion	1762.53619017	Eh
Electronic Energy	-3168.72483137	Eh
One Electron Energy	-5410.69903632	Eh
Two Electron Energy	2241.97420495	Eh
Potential Energy	-2806.78961292	Eh
Kinetic Energy	1400.60097173	Eh
Virial Ratio	2.00398948
Dispersion correction	-0.077724274	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.72281	-3.83380	5.88901
y	-12.71756	5.14388	-7.57368
z	2.21272	-2.64437	-0.43165
μ [Debye]			24.41018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.1886412	Eh
Final Single Point Energy	-1406.2710939
Nuclear Repulsion	1762.53619017	Eh
Zero point vibrational energy	0.30991777	Eh
Dispersion correction	-0.077724274	Eh


Total enthalpy	-1405.93567194	Eh
Final Gibbs free energy	-1406.00342469	Eh

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