/GSH GSH-H_cc_189_OptFreq

Title:	/GSH GSH-H_cc_189_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303318
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_189_OptFreq
N	-2.097880	-0.865736	-2.134028
H	-2.790819	-0.406317	-2.712017
C	-1.650634	-2.156817	-2.598405
H	-0.592528	-2.161171	-2.878091
C	-2.446564	-2.524295	-3.837737
O	-3.279050	-1.820422	-4.336622
C	-1.648895	-0.177396	-1.066194
C	-0.666712	-0.893724	-0.118968
O	-2.027388	0.942643	-0.781346
N	0.078494	0.154970	0.548647
H	0.008717	-1.551039	-0.663408
C	-1.511313	-1.702338	0.879699
H	-0.464624	1.000372	0.697526
H	-2.133618	-1.006211	1.444128
H	-2.186754	-2.377282	0.355493
O	-2.087509	-3.728874	-4.292304
H	-2.612646	-3.922340	-5.081148
H	-1.804036	-2.949619	-1.861029
S	-0.559577	-2.629426	2.103607
H	-0.265790	-3.678264	1.325377
C	1.354116	0.206778	0.916398
O	1.775381	1.226002	1.498769
C	2.270316	-0.963325	0.615331
H	1.992522	-1.781167	1.284257
H	2.062345	-1.318457	-0.395366
C	3.769297	-0.659672	0.705665
H	4.021023	0.224669	0.113515
H	4.299731	-1.500008	0.256431
C	4.337637	-0.488556	2.122309
H	3.943062	-1.259413	2.785484
N	3.989420	0.849202	2.676361
H	3.035642	1.141142	2.219928
H	3.918283	0.838791	3.690651
C	5.860934	-0.571780	2.098758
O	6.560800	0.394780	2.241183
O	6.284102	-1.811421	1.879952
H	7.251952	-1.814064	1.848172
H	4.741745	1.499993	2.433546

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	1.443110
N1	C7	1.347468
N1	H2	1.012572
C3	C5	1.518054
C3	H4	1.094455
C3	H18	1.093522
C5	O16	1.336623
C5	O6	1.198898
C7	C8	1.541119
C7	O9	1.216093
C8	C12	1.537707
C8	N10	1.449414
C8	H11	1.088431
N10	C21	1.328584
N10	H13	1.015799
C12	S19	1.806445
C12	H14	1.091071
C12	H15	1.089294
O16	H17	0.967198
S19	H20	1.338661
C21	C23	1.516313
C21	O22	1.247172
C23	C26	1.532093
C23	H24	1.092473
C23	H25	1.091274
C26	C29	1.535959
C26	H27	1.093648
C26	H28	1.090567
C29	C34	1.525751
C29	N31	1.489236
C29	H30	1.090739
N31	H32	1.096929
N31	H38	1.023954
N31	H33	1.016835
C34	O36	1.328027
C34	O35	1.201805
O36	H37	0.968375

Total SCF energy

	Value	Units
Total Energy	-1406.23549323	Eh
Nuclear Repulsion	1794.12074826	Eh
Electronic Energy	-3200.35624149	Eh
One Electron Energy	-5471.15032580	Eh
Two Electron Energy	2270.79408431	Eh
Potential Energy	-2806.88260500	Eh
Kinetic Energy	1400.64711176	Eh
Virial Ratio	2.00398986
Dispersion correction	-0.076361709	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.64736	-3.12946	3.51791
y	-3.23257	1.91321	-1.31936
z	3.15438	-1.80757	1.34681
μ [Debye]			10.14501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23549323	Eh
Final Single Point Energy	-1406.32677322
Nuclear Repulsion	1794.12074826	Eh
Zero point vibrational energy	0.30887302	Eh
Dispersion correction	-0.076361709	Eh


Total enthalpy	-1405.98588688	Eh
Final Gibbs free energy	-1406.05236006	Eh

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