/GSH GSH-H_tc_079_OptFreq

Title:	/GSH GSH-H_tc_079_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302763
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_079_OptFreq
N	-0.363819	2.305261	2.015713
H	-0.182009	3.187022	2.471021
C	-0.331229	1.119645	2.845596
H	-0.906655	1.304300	3.754996
C	1.092950	0.757188	3.243130
O	1.689677	-0.224322	2.878190
C	-0.460357	2.420721	0.660260
C	-0.782577	1.192952	-0.206966
O	-0.404018	3.502257	0.116485
N	0.023346	0.003714	0.037778
H	-0.586470	1.539810	-1.223024
C	-2.273198	0.860272	-0.076279
H	-0.454893	-0.878599	-0.088856
H	-2.540889	0.652662	0.960936
H	-2.849610	1.727453	-0.393159
O	1.617888	1.685726	4.050794
H	2.521279	1.425437	4.274287
H	-0.764156	0.268944	2.332565
S	-2.780013	-0.611626	-0.996716
H	-2.482097	-0.149994	-2.218183
C	1.348729	0.026894	0.015670
O	1.977599	1.104783	-0.005860
C	2.099942	-1.282625	-0.011968
H	2.822050	-1.233649	0.804688
H	1.440644	-2.120195	0.212244
C	2.798105	-1.548260	-1.362601
H	2.076528	-1.925099	-2.087081
H	3.540660	-2.334475	-1.214504
C	3.468872	-0.347062	-2.027095
H	4.174451	-0.689841	-2.787318
N	4.219694	0.489016	-1.034079
H	3.433966	0.872354	-0.384068
H	4.903535	-0.058922	-0.518116
C	2.462955	0.565022	-2.740579
O	1.360465	0.227678	-3.055361
O	3.011759	1.759712	-2.994910
H	2.360866	2.324573	-3.435303
H	4.686995	1.269622	-1.491998

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	1.447568
N1	C7	1.363783
N1	H2	1.008892
C3	C5	1.522398
C3	H4	1.091889
C3	H18	1.083660
C5	O16	1.337933
C5	O6	1.205249
C7	C8	1.537310
C7	O9	1.211852
C8	C12	1.532875
C8	N10	1.457292
C8	H11	1.091395
N10	C21	1.325770
N10	H13	1.011546
C12	S19	1.808466
C12	H14	1.091135
C12	H15	1.088424
O16	H17	0.966341
S19	H20	1.339343
C21	C23	1.509942
C21	O22	1.248113
C23	C26	1.543439
C23	H24	1.091222
C23	H25	1.089251
C26	C29	1.527860
C26	H28	1.091538
C26	H27	1.089749
C29	C34	1.533892
C29	N31	1.499614
C29	H30	1.092373
N31	H32	1.089418
N31	H38	1.018531
N31	H33	1.016903
C34	O36	1.339087
C34	O35	1.195146
O36	H37	0.967820

Total SCF energy

	Value	Units
Total Energy	-1406.23193208	Eh
Nuclear Repulsion	1925.06951787	Eh
Electronic Energy	-3331.30144995	Eh
One Electron Energy	-5734.43836309	Eh
Two Electron Energy	2403.13691314	Eh
Potential Energy	-2806.86933042	Eh
Kinetic Energy	1400.63739834	Eh
Virial Ratio	2.00399428
Dispersion correction	-0.082909833	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.48863	-2.83896	3.64967
y	-5.93016	4.63332	-1.29684
z	-0.98336	0.41514	-0.56822
μ [Debye]			9.95033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23193208	Eh
Final Single Point Energy	-1406.31960072
Nuclear Repulsion	1925.06951787	Eh
Zero point vibrational energy	0.31031075	Eh
Dispersion correction	-0.082909833	Eh


Total enthalpy	-1405.986316	Eh
Final Gibbs free energy	-1406.05204739	Eh

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