/GSH GSH-H_tt_370_OptFreq

Title:	/GSH GSH-H_tt_370_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302126
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_tt_370_OptFreq
N	-2.822653	1.989872	1.005493
H	-2.516302	2.903821	0.717383
C	-4.218459	1.832453	1.339124
H	-4.354490	0.933418	1.938784
C	-5.067051	1.715291	0.081146
O	-4.638033	1.800816	-1.038407
C	-2.128962	0.921769	0.549794
C	-0.832149	1.236747	-0.202482
O	-2.495022	-0.231414	0.679161
N	-0.023408	0.033724	-0.136843
H	-0.282900	2.053853	0.266628
C	-1.205508	1.590444	-1.648875
H	-0.554498	-0.825086	-0.075710
H	-1.767393	0.761891	-2.079926
H	-1.849575	2.468464	-1.649926
O	-6.352948	1.514750	0.386119
H	-6.852288	1.450553	-0.439052
H	-4.563646	2.682660	1.927519
S	0.286502	1.903823	-2.634602
H	-0.335900	1.935037	-3.817707
C	1.299974	0.030514	-0.103557
O	1.956177	1.088048	-0.042465
C	1.973130	-1.326272	-0.177003
H	1.360401	-2.054779	0.356695
H	1.955104	-1.632722	-1.228057
C	3.397707	-1.365904	0.387860
H	3.663749	-2.405949	0.575579
H	3.436113	-0.852840	1.351352
C	4.499650	-0.795273	-0.513521
H	5.469694	-1.017802	-0.065124
N	4.383699	0.682096	-0.693118
H	4.540335	0.898077	-1.683610
H	3.361822	0.973261	-0.415195
C	4.506861	-1.397478	-1.915774
O	4.498065	-0.723433	-2.911372
O	4.536080	-2.724370	-1.881852
H	4.575225	-3.062468	-2.788410
H	5.052033	1.193239	-0.124612

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	1.443733
N1	C7	1.352669
N1	H2	1.006062
C3	C5	1.521954
C3	H18	1.090053
C3	H4	1.089202
C5	O16	1.336696
C5	O6	1.201986
C7	C8	1.531945
C7	O9	1.216785
C8	C12	1.535106
C8	N10	1.451081
C8	H11	1.090597
N10	C21	1.323804
N10	H13	1.011607
C12	S19	1.815477
C12	H14	1.089963
C12	H15	1.088918
O16	H17	0.966628
S19	H20	1.337197
C21	C23	1.516378
C21	O22	1.246079
C23	C26	1.532991
C23	H25	1.094966
C23	H24	1.091326
C26	C29	1.533749
C26	H28	1.092258
C26	H27	1.089821
C29	C34	1.526112
C29	N31	1.492755
C29	H30	1.091588
N31	H33	1.098295
N31	H32	1.025796
N31	H38	1.015449
C34	O36	1.327647
C34	O35	1.202343
O36	H37	0.968344

Total SCF energy

	Value	Units
Total Energy	-1406.25769112	Eh
Nuclear Repulsion	1780.85750204	Eh
Electronic Energy	-3187.11519316	Eh
One Electron Energy	-5447.20735140	Eh
Two Electron Energy	2260.09215824	Eh
Potential Energy	-2806.92160781	Eh
Kinetic Energy	1400.66391669	Eh
Virial Ratio	2.00399366
Dispersion correction	-0.077352068	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.12437	-4.39420	3.73018
y	-2.07248	1.43011	-0.64236
z	3.82167	-3.14309	0.67858
μ [Debye]			9.77430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25769112	Eh
Final Single Point Energy	-1406.33962313
Nuclear Repulsion	1780.85750204	Eh
Zero point vibrational energy	0.30932253	Eh
Dispersion correction	-0.077352068	Eh


Total enthalpy	-1406.00661813	Eh
Final Gibbs free energy	-1406.07311861	Eh

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