/GSH GSH-H_cc_031_OptFreq

Title:	/GSH GSH-H_cc_031_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303474
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_031_OptFreq
N	-1.399791	-1.009599	2.738121
H	-1.157329	-1.384453	3.642967
C	-2.293282	0.122491	2.716829
H	-2.861308	0.173311	1.790105
C	-1.592529	1.455349	2.944676
O	-0.426542	1.600253	3.217990
C	-0.747643	-1.593880	1.720852
C	-0.945103	-1.061269	0.295352
O	0.025818	-2.533322	1.939962
N	0.030683	-0.014144	0.013791
H	-1.912979	-0.569171	0.236702
C	-1.006915	-2.201545	-0.719380
H	-0.320425	0.930974	-0.002473
H	-1.149778	-1.771877	-1.710872
H	-0.101930	-2.799929	-0.740139
O	-2.453027	2.458712	2.819471
H	-1.996353	3.293099	3.000418
H	-3.035421	0.007406	3.509464
S	-2.431374	-3.270708	-0.405097
H	-1.875499	-3.981870	0.582029
C	1.404291	-0.029004	0.009152
O	2.019138	1.015894	0.012555
C	2.145854	-1.354408	-0.084652
H	1.538979	-2.187672	0.257012
H	2.323137	-1.514326	-1.151691
C	3.504520	-1.306094	0.617288
H	4.033364	-0.398629	0.324565
H	4.110413	-2.155555	0.290450
C	3.456739	-1.315676	2.147895
H	4.468260	-1.410989	2.541058
N	2.670373	-2.506812	2.640467
H	1.651954	-2.439734	2.395298
H	3.038394	-3.367579	2.237292
C	2.863151	-0.030780	2.728853
O	3.500434	0.964816	2.867584
O	1.571055	-0.210163	3.027727
H	1.099963	0.624708	3.227691
H	2.726200	-2.585854	3.654636

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	1.442362
N1	C7	1.342206
N1	H2	1.008984
C3	C5	1.522984
C3	H18	1.091918
C3	H4	1.088142
C5	O16	1.327731
C5	O6	1.206326
C7	C8	1.534508
C7	O9	1.236447
C8	C12	1.527655
C8	N10	1.458734
C8	H11	1.087375
N10	C21	1.373696
N10	H13	1.008360
C12	S19	1.808581
C12	H14	1.089991
C12	H15	1.085123
O16	H17	0.968243
S19	H20	1.337597
C21	C23	1.521647
C21	O22	1.212378
C23	C26	1.530042
C23	H25	1.093424
C23	H24	1.085984
C26	C29	1.531383
C26	H28	1.093395
C26	H27	1.090346
C29	C34	1.529973
C29	N31	1.509902
C29	H30	1.089420
N31	H32	1.049659
N31	H33	1.019269
N31	H38	1.018775
C34	O36	1.338288
C34	O35	1.190205
O36	H37	0.979246

Total SCF energy

	Value	Units
Total Energy	-1406.22799666	Eh
Nuclear Repulsion	1957.40896752	Eh
Electronic Energy	-3363.63696419	Eh
One Electron Energy	-5798.22874820	Eh
Two Electron Energy	2434.59178401	Eh
Potential Energy	-2806.87237553	Eh
Kinetic Energy	1400.64437887	Eh
Virial Ratio	2.00398646
Dispersion correction	-0.084262466	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.54914	-4.25682	0.29232
y	-8.46596	6.41528	-2.05067
z	-2.33535	3.87102	1.53567
μ [Debye]			6.55419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22799666	Eh
Final Single Point Energy	-1406.31773545
Nuclear Repulsion	1957.40896752	Eh
Zero point vibrational energy	0.31122758	Eh
Dispersion correction	-0.084262466	Eh


Total enthalpy	-1405.98295358	Eh
Final Gibbs free energy	-1406.04772728	Eh

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