/GSH GSH-H_tc_215_OptFreq

Title:	/GSH GSH-H_tc_215_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302634
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_tc_215_OptFreq
N	-0.154269	3.504805	0.663259
H	0.220087	4.123292	1.365140
C	-0.325748	4.023881	-0.681182
H	-1.287843	3.740827	-1.105586
C	0.767842	3.553821	-1.632902
O	0.546823	2.804836	-2.566433
C	-0.242222	2.205673	1.062504
C	-0.781807	1.201199	0.034799
O	0.029816	1.854659	2.191698
N	0.014873	-0.013935	0.042568
H	-0.739296	1.615500	-0.970349
C	-2.251595	0.874788	0.347292
H	-0.464348	-0.864613	0.304236
H	-2.788248	1.803973	0.538182
H	-2.711030	0.407016	-0.524709
O	1.960573	4.023188	-1.324474
H	2.628317	3.581516	-1.881262
H	-0.292158	5.111674	-0.625073
S	-2.505442	-0.295324	1.701314
H	-1.797712	0.376853	2.619097
C	1.340309	0.005658	-0.001160
O	1.989246	1.065913	-0.050511
C	2.081367	-1.310985	-0.047007
H	2.725458	-1.349453	0.836209
H	1.402137	-2.159799	0.027155
C	2.910990	-1.464251	-1.339141
H	2.248813	-1.655605	-2.183285
H	3.540824	-2.349423	-1.230267
C	3.800906	-0.282972	-1.741938
H	4.584257	-0.632016	-2.418185
N	4.461141	0.348210	-0.552270
H	3.642840	0.746437	-0.010222
H	5.012213	-0.306478	-0.003417
C	3.117551	0.911597	-2.423046
O	3.643262	2.003822	-2.365809
O	1.996545	0.624676	-3.028913
H	1.510669	1.468601	-3.203822
H	5.037989	1.131914	-0.862113

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	1.451333
N1	C7	1.361938
N1	H2	1.007624
C3	C5	1.524030
C3	H18	1.089757
C3	H4	1.088974
C5	O16	1.318348
C5	O6	1.217090
C7	C8	1.535024
C7	O9	1.213381
C8	C12	1.537684
C8	N10	1.453035
C8	H11	1.088014
N10	C21	1.326302
N10	H13	1.010829
C12	S19	1.807478
C12	H15	1.090998
C12	H14	1.089872
O16	H17	0.975176
S19	H20	1.339787
C21	C23	1.511561
C21	O22	1.244064
C23	C26	1.543170
C23	H24	1.093802
C23	H25	1.089651
C26	C29	1.532846
C26	H28	1.091821
C26	H27	1.089804
C29	C34	1.535538
C29	N31	1.499870
C29	H30	1.092145
N31	H32	1.059253
N31	H38	1.021248
N31	H33	1.016630
C34	O36	1.306160
C34	O35	1.213509
O36	H37	0.989383

Total SCF energy

	Value	Units
Total Energy	-1406.24062407	Eh
Nuclear Repulsion	1979.79359121	Eh
Electronic Energy	-3386.03421528	Eh
One Electron Energy	-5843.27662378	Eh
Two Electron Energy	2457.24240850	Eh
Potential Energy	-2806.88776605	Eh
Kinetic Energy	1400.64714198	Eh
Virial Ratio	2.00399350
Dispersion correction	-0.085610359	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.34008	-2.16989	3.17019
y	-6.48595	4.99230	-1.49365
z	-0.97520	0.18167	-0.79353
μ [Debye]			9.13308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24062407	Eh
Final Single Point Energy	-1406.33389348
Nuclear Repulsion	1979.79359121	Eh
Zero point vibrational energy	0.31221949	Eh
Dispersion correction	-0.085610359	Eh


Total enthalpy	-1405.99843854	Eh
Final Gibbs free energy	-1406.06154195	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License