/GSH GSH-H_tc_239_OptFreq

Title:	/GSH GSH-H_tc_239_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302610
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_239_OptFreq
N	-1.270313	1.634600	2.238701
H	-2.007089	1.717351	2.924761
C	-0.037579	2.343515	2.515768
H	0.321765	2.910589	1.657852
C	1.115577	1.446268	2.950427
O	2.220576	1.878952	3.166339
C	-1.770986	1.271266	0.997730
C	-0.790136	1.205435	-0.183568
O	-2.923105	0.933266	0.878668
N	0.020974	0.006597	-0.018236
H	-0.097573	2.044711	-0.167424
C	-1.547848	1.195820	-1.509165
H	-0.437383	-0.879720	-0.162477
H	-2.256579	0.367449	-1.527030
H	-2.134852	2.107777	-1.605136
O	0.849365	0.145305	3.060571
H	-0.089907	0.013580	2.851159
H	-0.199239	3.066193	3.316771
S	-0.466777	0.975153	-2.937688
H	0.148353	2.161853	-2.868278
C	1.366041	0.031908	0.001638
O	1.994349	1.091699	0.029387
C	2.039548	-1.325945	0.033429
H	1.583246	-1.919160	0.830731
H	1.798841	-1.830388	-0.906768
C	3.558689	-1.299556	0.200438
H	4.024538	-0.729448	-0.607476
H	3.914276	-2.325842	0.106180
C	4.062054	-0.761297	1.549695
H	3.404381	-1.079585	2.359897
N	4.131720	0.729420	1.556937
H	3.496819	1.088637	0.812197
H	3.764006	1.125941	2.432899
C	5.478246	-1.250820	1.837748
O	6.431763	-0.518602	1.817663
O	5.507859	-2.554362	2.085099
H	6.423565	-2.825270	2.245253
H	5.108817	1.007824	1.423359

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	1.448779
N1	C7	1.386612
N1	H2	1.010131
C3	C5	1.524385
C3	H18	1.090873
C3	H4	1.089367
C5	O16	1.332481
C5	O6	1.206174
C7	C8	1.536836
C7	O9	1.206565
C8	C12	1.526901
C8	N10	1.456862
C8	H11	1.088250
N10	C21	1.345452
N10	H13	1.008194
C12	S19	1.805017
C12	H14	1.090329
C12	H15	1.088784
O16	H17	0.971307
S19	H20	1.338454
C21	C23	1.516043
C21	O22	1.232355
C23	C26	1.528521
C23	H25	1.093788
C23	H24	1.093529
C26	C29	1.537398
C26	H27	1.093052
C26	H28	1.090225
C29	C34	1.525846
C29	N31	1.492362
C29	H30	1.090994
N31	H32	1.042484
N31	H33	1.029443
N31	H38	1.024729
C34	O36	1.327133
C34	O35	1.202390
O36	H37	0.968276

Total SCF energy

	Value	Units
Total Energy	-1406.25033604	Eh
Nuclear Repulsion	1875.58859747	Eh
Electronic Energy	-3281.83893351	Eh
One Electron Energy	-5634.05481171	Eh
Two Electron Energy	2352.21587819	Eh
Potential Energy	-2806.90918763	Eh
Kinetic Energy	1400.65885158	Eh
Virial Ratio	2.00399204
Dispersion correction	-0.081792432	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.16872	0.22559	1.39431
y	-0.97848	0.21555	-0.76293
z	-1.14472	2.11780	0.97308
μ [Debye]			4.73693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25033604	Eh
Final Single Point Energy	-1406.3372734
Nuclear Repulsion	1875.58859747	Eh
Zero point vibrational energy	0.31077453	Eh
Dispersion correction	-0.081792432	Eh


Total enthalpy	-1406.00255686	Eh
Final Gibbs free energy	-1406.06799106	Eh

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