/GSH GSH-H_cc_080_OptFreq

Title:	/GSH GSH-H_cc_080_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303425
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_080_OptFreq
N	-1.497875	-0.842950	-2.770860
H	-1.316874	-1.136513	-3.718276
C	-2.386743	0.283466	-2.603204
H	-3.380234	-0.027890	-2.264166
C	-2.610412	1.058755	-3.888737
O	-3.096296	2.151813	-3.909816
C	-0.788657	-1.504488	-1.843928
C	-0.893146	-1.156799	-0.341875
O	0.025344	-2.366251	-2.171906
N	-0.035147	-0.017144	-0.033017
H	-0.483052	-2.039221	0.145663
C	-2.280906	-0.938650	0.257458
H	-0.448686	0.903605	-0.054933
H	-2.190638	-0.931618	1.343290
H	-2.705897	0.023154	-0.026150
O	-2.243872	0.376396	-4.990241
H	-2.464160	0.922840	-5.756527
H	-1.992167	1.007148	-1.891861
S	-3.485867	-2.175057	-0.269105
H	-2.870016	-3.238126	0.261431
C	1.324417	0.008681	-0.050254
O	1.945143	1.057901	-0.054240
C	2.078303	-1.314005	-0.040563
H	2.424811	-1.463171	0.984779
H	1.459120	-2.159642	-0.323296
C	3.298440	-1.243634	-0.955343
H	3.863033	-2.174542	-0.840232
H	3.938834	-0.409803	-0.660413
C	2.913111	-1.100344	-2.431761
H	2.139296	-1.814309	-2.718665
N	4.150211	-1.383130	-3.263953
H	4.844063	-0.648635	-3.100457
H	4.554438	-2.284212	-3.006886
C	2.439636	0.306245	-2.803283
O	1.301944	0.600903	-3.001155
O	3.492553	1.137536	-2.898912
H	3.174216	2.042729	-3.025201
H	3.941080	-1.398570	-4.263116

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	1.444648
N1	C7	1.341576
N1	H2	1.008235
C3	C5	1.517793
C3	H4	1.094949
C3	H18	1.088768
C5	O16	1.346580
C5	O6	1.196371
C7	C8	1.545305
C7	O9	1.229960
C8	C12	1.527307
C8	N10	1.459578
C8	H11	1.088365
N10	C21	1.359918
N10	H13	1.009591
C12	S19	1.804966
C12	H14	1.089600
C12	H15	1.089090
O16	H17	0.966603
S19	H20	1.338229
C21	C23	1.522477
C21	O22	1.219090
C23	C26	1.526600
C23	H24	1.092540
C23	H25	1.085554
C26	C29	1.532586
C26	H27	1.094808
C26	H28	1.091953
C29	C34	1.529935
C29	N31	1.517540
C29	H30	1.091261
N31	H32	1.023545
N31	H38	1.020931
N31	H33	1.020506
C34	O36	1.344925
C34	O35	1.191772
O36	H37	0.967813

Total SCF energy

	Value	Units
Total Energy	-1406.20219583	Eh
Nuclear Repulsion	1888.18181350	Eh
Electronic Energy	-3294.38400933	Eh
One Electron Energy	-5661.50314614	Eh
Two Electron Energy	2367.11913681	Eh
Potential Energy	-2806.82113456	Eh
Kinetic Energy	1400.61893873	Eh
Virial Ratio	2.00398628
Dispersion correction	-0.081677403	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.99200	-6.62784	5.36417
y	-6.33121	4.68215	-1.64906
z	4.05136	-5.75876	-1.70740
μ [Debye]			14.90996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20219583	Eh
Final Single Point Energy	-1406.28852681
Nuclear Repulsion	1888.1818135	Eh
Zero point vibrational energy	0.31045304	Eh
Dispersion correction	-0.081677403	Eh


Total enthalpy	-1405.95311178	Eh
Final Gibbs free energy	-1406.01993635	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License