/GSH GSH-H_cc_296_OptFreq

Title:	/GSH GSH-H_cc_296_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303212
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_296_OptFreq
N	-0.854798	-1.030360	2.752921
H	-0.695813	-1.553861	3.599875
C	-0.892746	0.408401	2.861293
H	-1.556895	0.858575	2.126618
C	0.502151	1.001832	2.723352
O	1.517733	0.375068	2.944607
C	-0.681791	-1.749418	1.612333
C	-1.011720	-1.039291	0.292858
O	-0.302474	-2.914285	1.671609
N	-0.003171	-0.040839	-0.048046
H	-1.907281	-0.450815	0.513512
C	-1.464561	-1.981998	-0.829402
H	-0.351022	0.886486	-0.240160
H	-2.287932	-2.591874	-0.456503
H	-1.870581	-1.353214	-1.623362
O	0.479235	2.262443	2.346540
H	1.385238	2.572559	2.194502
H	-1.282043	0.683340	3.843503
S	-0.265043	-3.041602	-1.656790
H	-0.171556	-3.961688	-0.691737
C	1.374029	-0.060812	-0.049236
O	1.979098	0.989993	-0.128342
C	2.114667	-1.380059	0.008883
H	1.459577	-2.196175	0.296728
H	2.376975	-1.594187	-1.028163
C	3.385439	-1.309480	0.873482
H	3.457162	-0.340981	1.370648
H	4.277785	-1.409056	0.259136
C	3.418648	-2.428641	1.909950
H	3.362504	-3.404559	1.421396
N	2.258096	-2.333049	2.854130
H	2.562251	-2.705897	3.759574
H	1.988878	-1.340241	2.994379
C	4.663007	-2.431517	2.792071
O	4.598230	-2.499253	3.992733
O	5.778534	-2.382674	2.080215
H	6.538252	-2.416598	2.679686
H	1.421378	-2.826368	2.508644

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	1.443336
N1	C7	1.359381
N1	H2	1.008296
C3	C5	1.522145
C3	H18	1.091733
C3	H4	1.087887
C5	O16	1.315923
C5	O6	1.213752
C7	C8	1.534323
C7	O9	1.226503
C8	C12	1.534024
C8	N10	1.459552
C8	H11	1.094085
N10	C21	1.377345
N10	H13	1.008880
C12	S19	1.801714
C12	H15	1.091143
C12	H14	1.090386
O16	H17	0.969602
S19	H20	1.336647
C21	C23	1.514046
C21	O22	1.215137
C23	C26	1.538627
C23	H25	1.090927
C23	H24	1.085377
C26	C29	1.525742
C26	H27	1.091013
C26	H28	1.087942
C29	C34	1.525311
C29	N31	1.499165
C29	H30	1.092819
N31	H33	1.038179
N31	H38	1.030932
N31	H32	1.025356
C34	O36	1.324207
C34	O35	1.204315
O36	H37	0.968343

Total SCF energy

	Value	Units
Total Energy	-1406.22728376	Eh
Nuclear Repulsion	1957.11804900	Eh
Electronic Energy	-3363.34533277	Eh
One Electron Energy	-5796.83271063	Eh
Two Electron Energy	2433.48737787	Eh
Potential Energy	-2806.89639442	Eh
Kinetic Energy	1400.66911066	Eh
Virial Ratio	2.00396823
Dispersion correction	-0.086080394	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.78085	3.44488	-0.33598
y	-1.51492	1.35717	-0.15775
z	0.25633	1.59875	1.85507
μ [Debye]			4.80868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22728376	Eh
Final Single Point Energy	-1406.32073739
Nuclear Repulsion	1957.118049	Eh
Zero point vibrational energy	0.31193999	Eh
Dispersion correction	-0.086080394	Eh


Total enthalpy	-1405.98416514	Eh
Final Gibbs free energy	-1406.04827166	Eh

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