/GSH GSH-H_cc_294_OptFreq

Title:	/GSH GSH-H_cc_294_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303214
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_294_OptFreq
N	-2.363673	-1.814992	-1.945994
H	-3.228394	-1.557041	-2.396095
C	-1.593924	-2.907251	-2.522171
H	-2.115190	-3.235158	-3.420040
C	-1.435704	-4.099561	-1.584630
O	-0.413481	-4.346292	-0.993794
C	-1.950101	-0.944838	-0.999524
C	-0.697256	-1.292829	-0.186339
O	-2.535523	0.087255	-0.731587
N	0.157122	-0.103469	-0.248099
H	-0.167513	-2.148282	-0.589694
C	-1.099390	-1.551258	1.273024
H	-0.346191	0.777911	-0.320268
H	-0.218877	-1.866854	1.835344
H	-1.468393	-0.625363	1.711924
O	-2.547780	-4.823527	-1.502659
H	-2.408812	-5.529542	-0.856181
H	-0.595950	-2.577934	-2.811966
S	-2.337753	-2.848016	1.476913
H	-3.404522	-2.071245	1.255742
C	1.454285	-0.047928	-0.127009
O	1.990012	1.120488	-0.147609
C	2.323513	-1.258617	0.038740
H	1.743145	-2.167601	-0.093420
H	3.048843	-1.222022	-0.777973
C	3.053233	-1.276932	1.409775
H	2.788127	-2.200077	1.925107
H	2.713457	-0.455450	2.046240
C	4.584571	-1.238285	1.302979
H	4.894371	-1.922240	0.504564
N	5.312471	-1.629137	2.500610
H	6.600866	-0.316147	1.843968
H	4.896741	-1.261625	3.347602
C	5.112121	0.132857	0.856061
O	6.331645	0.405331	1.236405
O	4.478902	0.913955	0.166613
H	3.002773	1.062487	-0.045445
H	5.402141	-2.630758	2.592891

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	1.455171
N1	C7	1.350561
N1	H2	1.008401
C3	C5	1.524998
C3	H18	1.090130
C3	H4	1.088765
C5	O16	1.329496
C5	O6	1.206194
C7	C8	1.533619
C7	O9	1.216440
C8	C12	1.535655
C8	N10	1.465726
C8	H11	1.084031
N10	C21	1.303986
N10	H13	1.017528
C12	S19	1.804632
C12	H14	1.091379
C12	H15	1.089072
O16	H17	0.967317
S19	H20	1.338016
C21	C23	1.499599
C21	O22	1.285544
O22	H37	1.019552
C23	C26	1.553243
C23	H25	1.092915
C23	H24	1.086529
C26	C29	1.535544
C26	H28	1.093329
C26	H27	1.089975
C29	C34	1.535603
C29	N31	1.454965
C29	H30	1.096010
N31	H33	1.012567
N31	H38	1.009852
H32	O35	0.980889
C34	O35	1.306194
C34	O36	1.219188

Total SCF energy

	Value	Units
Total Energy	-1406.22534250	Eh
Nuclear Repulsion	1820.93493366	Eh
Electronic Energy	-3227.16027616	Eh
One Electron Energy	-5524.80399672	Eh
Two Electron Energy	2297.64372056	Eh
Potential Energy	-2806.85051497	Eh
Kinetic Energy	1400.62517247	Eh
Virial Ratio	2.00399834
Dispersion correction	-0.079208296	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.70765	-6.28702	1.42063
y	-3.29386	2.07331	-1.22055
z	4.25874	-3.84871	0.41004
μ [Debye]			4.87340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2253425	Eh
Final Single Point Energy	-1406.31017391
Nuclear Repulsion	1820.93493366	Eh
Zero point vibrational energy	0.3098165	Eh
Dispersion correction	-0.079208296	Eh


Total enthalpy	-1405.97572764	Eh
Final Gibbs free energy	-1406.0420835	Eh

Report data

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