/GSH GSH-H_tt_272_OptFreq

Title:	/GSH GSH-H_tt_272_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302215
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_tt_272_OptFreq
N	0.010504	2.752355	-2.411207
H	-0.484547	3.468648	-1.892997
C	0.687501	3.082788	-3.654100
H	0.560662	2.272104	-4.367792
C	2.176481	3.274470	-3.389200
O	3.022290	2.417826	-3.519656
C	0.013773	1.502749	-1.943336
C	-0.652308	1.205680	-0.578474
O	0.520542	0.574002	-2.579212
N	0.031359	0.041841	-0.025963
H	-1.675465	0.893325	-0.804502
C	-0.704012	2.344381	0.447843
H	-0.391996	-0.849343	-0.222331
H	-1.032919	1.922236	1.395650
H	0.292214	2.755643	0.600056
O	2.445972	4.501460	-2.956294
H	3.392593	4.569858	-2.767090
H	0.265257	4.003732	-4.051082
S	-1.758401	3.748608	0.015061
H	-2.902971	3.072230	-0.146704
C	1.397334	0.075196	-0.011650
O	2.004255	1.132785	0.006840
C	2.103964	-1.263677	-0.112641
H	2.013224	-1.789759	0.840933
H	1.568102	-1.875799	-0.844331
C	3.589116	-1.155049	-0.474153
H	3.953395	-2.154763	-0.726121
H	4.166081	-0.823240	0.388341
C	3.948830	-0.172114	-1.598143
H	3.810726	0.843873	-1.237443
N	3.076747	-0.292310	-2.807672
H	3.205082	-1.179643	-3.288672
H	2.071115	-0.137768	-2.585609
C	5.414206	-0.338648	-1.967283
O	6.298939	-0.197019	-1.178695
O	5.584441	-0.675724	-3.261334
H	6.533302	-0.766843	-3.428092
H	3.289951	0.475911	-3.455092

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	1.453373
N1	C7	1.334327
N1	H2	1.013258
C3	C5	1.524459
C3	H18	1.088128
C3	H4	1.087498
C5	O16	1.328735
C5	O6	1.210888
C7	C8	1.547502
C7	O9	1.234392
C8	C12	1.533832
C8	N10	1.458489
C8	H11	1.093391
N10	C21	1.366457
N10	H13	1.005981
C12	S19	1.808560
C12	H15	1.088472
C12	H14	1.088450
O16	H17	0.967764
S19	H20	1.339289
C21	C23	1.517269
C21	O22	1.219504
C23	C26	1.532373
C23	H25	1.094172
C23	H24	1.092840
C26	C29	1.535874
C26	H27	1.093442
C26	H28	1.089441
C29	C34	1.520304
C29	N31	1.495973
C29	H30	1.086925
N31	H33	1.041389
N31	H38	1.027021
N31	H32	1.017443
C34	O36	1.348024
C34	O35	1.193601
O36	H37	0.967702

Total SCF energy

	Value	Units
Total Energy	-1406.25011782	Eh
Nuclear Repulsion	1897.04376274	Eh
Electronic Energy	-3303.29388056	Eh
One Electron Energy	-5678.25806036	Eh
Two Electron Energy	2374.96417979	Eh
Potential Energy	-2806.92255257	Eh
Kinetic Energy	1400.67243475	Eh
Virial Ratio	2.00398215
Dispersion correction	-0.082268047	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.03788	2.57428	-0.46360
y	-8.02225	6.45215	-1.57011
z	0.96158	-2.25902	-1.29743
μ [Debye]			5.30956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25011782	Eh
Final Single Point Energy	-1406.33772481
Nuclear Repulsion	1897.04376274	Eh
Zero point vibrational energy	0.31130155	Eh
Dispersion correction	-0.082268047	Eh


Total enthalpy	-1406.00193992	Eh
Final Gibbs free energy	-1406.06719259	Eh

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