/GSH GSH-H_tt_287_OptFreq

Title:	/GSH GSH-H_tt_287_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302201
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_287_OptFreq
N	0.337496	3.160911	1.444651
H	0.449248	3.561582	0.527508
C	1.203114	3.674162	2.494167
H	1.254510	4.758796	2.423512
C	2.590441	3.073442	2.308854
O	3.011297	2.091707	2.887534
C	-0.083649	1.878418	1.512313
C	-0.665739	1.283078	0.221828
O	-0.003264	1.219738	2.542579
N	-0.017385	0.012042	-0.023476
H	-0.446599	1.962515	-0.605756
C	-2.187555	1.112933	0.303738
H	-0.567863	-0.816794	0.145119
H	-2.644165	2.051185	0.616752
H	-2.566246	0.884201	-0.693268
O	3.290126	3.724067	1.394020
H	4.114789	3.246812	1.223800
H	0.808264	3.380663	3.462521
S	-2.768589	-0.247873	1.343618
H	-2.299829	0.222966	2.504370
C	1.335258	-0.050802	0.036786
O	2.016563	0.965033	0.068934
C	1.961948	-1.421050	0.203453
H	1.229444	-2.225869	0.127733
H	2.709296	-1.558473	-0.578107
C	2.650588	-1.439343	1.575245
H	3.349342	-0.601009	1.609708
H	3.216675	-2.362659	1.698324
C	1.628887	-1.288499	2.715028
H	0.711104	-0.823593	2.352031
N	2.112039	-0.346369	3.775891
H	2.965382	-0.682786	4.219892
H	2.299412	0.603210	3.382543
C	1.223783	-2.628466	3.303528
O	0.964648	-3.576732	2.625597
O	1.166080	-2.602902	4.648734
H	0.871177	-3.470617	4.960455
H	1.404375	-0.245450	4.502225

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	1.454031
N1	C7	1.351566
N1	H2	1.007064
C3	C5	1.523116
C3	H4	1.088147
C3	H18	1.086166
C5	O16	1.322798
C5	O6	1.214823
C7	C8	1.535777
C7	O9	1.225467
C8	C12	1.533487
C8	N10	1.447781
C8	H11	1.092956
N10	C21	1.355442
N10	H13	1.009168
C12	S19	1.808520
C12	H15	1.090755
C12	H14	1.089398
O16	H17	0.967893
S19	H20	1.337449
C21	C23	1.515948
C21	O22	1.223573
C23	C26	1.535048
C23	H24	1.090885
C23	H25	1.090069
C26	C29	1.538094
C26	H27	1.091901
C26	H28	1.090007
C29	C34	1.518536
C29	N31	1.498825
C29	H30	1.090977
N31	H33	1.044764
N31	H38	1.019085
N31	H32	1.019072
C34	O36	1.346686
C34	O35	1.194131
O36	H37	0.968022

Total SCF energy

	Value	Units
Total Energy	-1406.24764533	Eh
Nuclear Repulsion	1963.16579063	Eh
Electronic Energy	-3369.41343596	Eh
One Electron Energy	-5810.29736000	Eh
Two Electron Energy	2440.88392404	Eh
Potential Energy	-2806.94115754	Eh
Kinetic Energy	1400.69351221	Eh
Virial Ratio	2.00396527
Dispersion correction	-0.083767216	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.56241	-1.30983	1.25258
y	0.89441	-0.40845	0.48596
z	-0.20312	1.65566	1.45254
μ [Debye]			5.02928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24764533	Eh
Final Single Point Energy	-1406.3378713
Nuclear Repulsion	1963.16579063	Eh
Zero point vibrational energy	0.31192238	Eh
Dispersion correction	-0.083767216	Eh


Total enthalpy	-1406.0016571	Eh
Final Gibbs free energy	-1406.06673144	Eh

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