/GSH GSH-H_cc_180_OptFreq

Title:	/GSH GSH-H_cc_180_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303327
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_180_OptFreq
N	-1.848050	-0.163911	2.958516
H	-1.647978	0.101566	3.910960
C	-3.180242	0.098755	2.459695
H	-3.561858	-0.750124	1.887587
C	-3.231122	1.339345	1.578735
O	-2.267884	1.842514	1.059137
C	-0.761694	-0.479892	2.240141
C	-0.907502	-0.843215	0.752363
O	0.358204	-0.500965	2.756508
N	-0.010072	0.027411	-0.001206
H	-1.903905	-0.600799	0.396641
C	-0.730687	-2.349395	0.560307
H	-0.366502	0.977160	-0.017862
H	-0.719527	-2.572857	-0.506578
H	0.189256	-2.721272	1.000662
O	-4.481808	1.768180	1.428171
H	-4.481344	2.530609	0.832422
H	-3.852538	0.230043	3.305859
S	-2.122395	-3.279000	1.252193
H	-1.705293	-3.277387	2.523551
C	1.350460	0.033885	-0.001829
O	1.951556	1.108122	-0.020418
C	2.166491	-1.244175	-0.075817
H	1.581500	-2.078032	-0.453371
H	2.934797	-1.028858	-0.820659
C	2.839527	-1.667106	1.236631
H	3.489968	-2.515416	1.022322
H	2.093281	-2.005121	1.954944
C	3.714846	-0.629761	1.942687
H	4.153931	-1.109460	2.820998
N	2.930749	0.547253	2.431711
H	2.040235	0.239807	2.852252
H	3.480648	1.114848	3.072204
C	4.875447	-0.054820	1.136905
O	5.204393	1.095676	1.216669
O	5.481110	-0.986746	0.403527
H	6.237530	-0.581151	-0.044419
H	2.684428	1.124895	1.605583

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	1.446565
N1	C7	1.340178
N1	H2	1.008790
C3	C5	1.522413
C3	H4	1.092490
C3	H18	1.088674
C5	O16	1.330708
C5	O6	1.204570
C7	C8	1.538424
C7	O9	1.233390
C8	C12	1.528636
C8	N10	1.459875
C8	H11	1.085414
N10	C21	1.360548
N10	H13	1.014565
C12	S19	1.811001
C12	H14	1.090093
C12	H15	1.085587
O16	H17	0.967582
S19	H20	1.338031
C21	C23	1.518163
C21	O22	1.231116
C23	C26	1.534395
C23	H25	1.091533
C23	H24	1.086314
C26	C29	1.529962
C26	H27	1.090244
C26	H28	1.089546
C29	C34	1.525397
C29	N31	1.496434
C29	H30	1.092857
N31	H38	1.037705
N31	H32	1.031694
N31	H33	1.017243
C34	O36	1.331599
C34	O35	1.199253
O36	H37	0.968160

Total SCF energy

	Value	Units
Total Energy	-1406.24091382	Eh
Nuclear Repulsion	1880.31039630	Eh
Electronic Energy	-3286.55131012	Eh
One Electron Energy	-5644.45492800	Eh
Two Electron Energy	2357.90361788	Eh
Potential Energy	-2806.91681456	Eh
Kinetic Energy	1400.67590075	Eh
Virial Ratio	2.00397309
Dispersion correction	-0.083387920	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.92276	-2.42775	0.49501
y	-5.75597	5.35823	-0.39774
z	2.26261	-0.78981	1.47280
μ [Debye]			4.07669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24091382	Eh
Final Single Point Energy	-1406.32915906
Nuclear Repulsion	1880.3103963	Eh
Zero point vibrational energy	0.31238309	Eh
Dispersion correction	-0.083387920	Eh


Total enthalpy	-1405.99325474	Eh
Final Gibbs free energy	-1406.05864483	Eh

Report data

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