/GSH GSH-H_cc_074_OptFreq

Title:	/GSH GSH-H_cc_074_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303431
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_cc_074_OptFreq
N	-0.668275	-2.927240	-1.902925
H	-0.261066	-3.288325	-2.752583
C	-1.320073	-3.883013	-1.042712
H	-2.162453	-3.434713	-0.510267
C	-0.387481	-4.493353	0.008019
O	0.669639	-4.011828	0.298380
C	-0.187002	-1.700616	-1.574179
C	-0.674379	-1.059132	-0.261191
O	0.555624	-1.095621	-2.327724
N	0.135410	0.087973	0.083069
H	-0.619304	-1.797961	0.539447
C	-2.138508	-0.604430	-0.405755
H	-0.197119	0.973070	-0.282301
H	-2.764469	-1.432987	-0.729631
H	-2.502585	-0.274278	0.567649
O	-0.849405	-5.580744	0.636090
H	-1.692754	-5.880768	0.280871
H	-1.740360	-4.670476	-1.670891
S	-2.383491	0.808538	-1.506652
H	-1.929555	0.231090	-2.626399
C	1.419458	0.085540	0.462386
O	2.044458	1.157436	0.512063
C	2.047170	-1.231712	0.856881
H	1.593737	-1.537867	1.804074
H	1.770287	-2.010343	0.148454
C	3.569426	-1.214055	1.027585
H	3.879620	-2.232537	1.258522
H	3.861430	-0.590698	1.876362
C	4.366931	-0.762839	-0.211091
H	5.374680	-1.175585	-0.183082
N	4.467156	0.734878	-0.223206
H	3.500606	1.091501	0.101658
H	5.184206	1.057466	0.421566
C	3.674389	-1.271173	-1.471783
O	3.545482	-2.438811	-1.691402
O	3.185653	-0.271373	-2.211300
H	2.490137	-0.618585	-2.796863
H	4.664301	1.095541	-1.154507

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	1.441634
N1	C7	1.358052
N1	H2	1.009019
C3	C5	1.531757
C3	H4	1.092737
C3	H18	1.091489
C5	O16	1.338008
C5	O6	1.197363
C7	C8	1.540447
C7	O9	1.218746
C8	C12	1.539911
C8	N10	1.445726
C8	H11	1.090836
N10	C21	1.338905
N10	H13	1.013641
C12	S19	1.807891
C12	H15	1.090444
C12	H14	1.087764
O16	H17	0.963033
S19	H20	1.339155
C21	C23	1.511556
C21	O22	1.241795
C23	C26	1.531899
C23	H24	1.093850
C23	H25	1.088485
C26	C29	1.540756
C26	H28	1.092823
C26	H27	1.089430
C29	C34	1.525569
C29	N31	1.501116
C29	H30	1.089358
N31	H32	1.080248
N31	H38	1.017971
N31	H33	1.016836
C34	O36	1.336169
C34	O35	1.195085
O36	H37	0.973233

Total SCF energy

	Value	Units
Total Energy	-1406.23607495	Eh
Nuclear Repulsion	1846.84931893	Eh
Electronic Energy	-3253.08539388	Eh
One Electron Energy	-5578.53756764	Eh
Two Electron Energy	2325.45217376	Eh
Potential Energy	-2806.86882882	Eh
Kinetic Energy	1400.63275386	Eh
Virial Ratio	2.00400056
Dispersion correction	-0.084143392	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.77592	-1.66244	1.11347
y	-0.20707	0.26717	0.06010
z	5.09194	-4.58533	0.50661
μ [Debye]			3.11315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23607495	Eh
Final Single Point Energy	-1406.32434697
Nuclear Repulsion	1846.84931893	Eh
Zero point vibrational energy	0.3099715	Eh
Dispersion correction	-0.084143392	Eh


Total enthalpy	-1405.98934059	Eh
Final Gibbs free energy	-1406.05537321	Eh

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