/GSH GSH-H_tt_159_OptFreq

Title:	/GSH GSH-H_tt_159_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302322
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_159_OptFreq
N	-1.322439	2.612216	-1.996125
H	-1.878616	3.215158	-1.407637
C	-1.083538	2.927220	-3.389838
H	-1.339935	2.083846	-4.028823
C	0.374272	3.266061	-3.658751
O	1.035769	2.805275	-4.554614
C	-0.628829	1.598374	-1.452218
C	-0.871506	1.268611	0.039551
O	0.157090	0.936408	-2.114705
N	-0.079939	0.081069	0.349215
H	-1.916749	0.973855	0.150798
C	-0.601417	2.437169	0.999323
H	-0.545574	-0.786307	0.134211
H	-0.488325	2.044595	2.008181
H	0.325325	2.943409	0.739122
O	0.849353	4.170942	-2.790487
H	1.750061	4.390005	-3.062389
H	-1.694358	3.787258	-3.665871
S	-1.884111	3.712547	0.984159
H	-2.859054	2.980632	1.537983
C	1.250613	0.071569	0.111266
O	1.928433	1.098629	0.237554
C	1.820792	-1.263805	-0.314369
H	1.600683	-1.997467	0.466098
H	1.260819	-1.566649	-1.201057
C	3.318892	-1.316301	-0.623656
H	3.530737	-2.319315	-0.993338
H	3.906616	-1.198152	0.291366
C	3.861250	-0.328361	-1.666900
H	4.796514	-0.717173	-2.074826
N	4.168881	0.987452	-1.017412
H	3.308222	1.200234	-0.410327
H	5.001286	0.930287	-0.436699
C	2.927464	-0.113666	-2.863170
O	2.326151	-1.014167	-3.365120
O	2.938069	1.160829	-3.261070
H	2.260420	1.340152	-3.940299
H	4.286590	1.713740	-1.721765

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	1.448702
N1	C7	1.343430
N1	H2	1.009549
C3	C5	1.520637
C3	H18	1.090395
C3	H4	1.088724
C5	O16	1.341042
C5	O6	1.205186
C7	C8	1.546936
C7	O9	1.222602
C8	C12	1.536111
C8	N10	1.460386
C8	H11	1.091691
N10	C21	1.351695
N10	H13	1.007663
C12	S19	1.808901
C12	H14	1.088439
C12	H15	1.087582
O16	H17	0.966020
S19	H20	1.339005
C21	C23	1.513107
C21	O22	1.237029
C23	C26	1.530594
C23	H24	1.093543
C23	H25	1.091558
C26	C29	1.535752
C26	H28	1.093912
C26	H27	1.089762
C29	C34	1.532681
C29	N31	1.499278
C29	H30	1.091924
N31	H32	1.074506
N31	H38	1.018559
N31	H33	1.016560
C34	O36	1.335206
C34	O35	1.193496
O36	H37	0.976072

Total SCF energy

	Value	Units
Total Energy	-1406.24246695	Eh
Nuclear Repulsion	1916.86418149	Eh
Electronic Energy	-3323.10664844	Eh
One Electron Energy	-5718.11257783	Eh
Two Electron Energy	2395.00592939	Eh
Potential Energy	-2806.90051439	Eh
Kinetic Energy	1400.65804744	Eh
Virial Ratio	2.00398700
Dispersion correction	-0.082709286	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.22366	-3.20038	2.02328
y	-6.25794	5.61761	-0.64033
z	6.91142	-5.20879	1.70263
μ [Debye]			6.91567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24246695	Eh
Final Single Point Energy	-1406.33479543
Nuclear Repulsion	1916.86418149	Eh
Zero point vibrational energy	0.31066217	Eh
Dispersion correction	-0.082709286	Eh


Total enthalpy	-1405.99571429	Eh
Final Gibbs free energy	-1406.06076601	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License