/GSH GSH-H_tt_174_OptFreq

Title:	/GSH GSH-H_tt_174_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302308
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_174_OptFreq
N	-0.460639	2.999985	1.996862
H	-0.854331	3.568035	1.265762
C	-0.142893	3.628438	3.261958
H	-0.880183	4.394458	3.492483
C	1.225483	4.288370	3.330155
O	1.453032	5.270866	3.971095
C	-0.186764	1.713470	1.743720
C	-0.664474	1.188394	0.375913
O	0.371553	0.979630	2.555955
N	0.046012	-0.025445	0.050189
H	-0.439300	1.946216	-0.377471
C	-2.173387	0.930586	0.381488
H	-0.415128	-0.888048	0.298534
H	-2.701249	1.857313	0.601845
H	-2.470681	0.587887	-0.608258
O	2.177982	3.634104	2.619091
H	2.980870	4.167479	2.703989
H	-0.183756	2.869169	4.044855
S	-2.588995	-0.338637	1.617807
H	-3.733722	-0.727096	1.047368
C	1.390212	-0.001571	-0.028973
O	2.010511	1.058300	-0.096784
C	2.103745	-1.338641	0.010770
H	1.466269	-2.096944	0.471101
H	2.283138	-1.653127	-1.020345
C	3.446124	-1.252831	0.740999
H	4.119843	-0.575376	0.211119
H	3.908740	-2.239105	0.732162
C	3.338627	-0.809915	2.205892
H	2.530295	-1.348759	2.705435
N	3.070132	0.655219	2.346839
H	3.780875	1.049149	2.972155
H	3.088627	1.111142	1.423126
C	4.623652	-1.071803	2.988952
O	5.227989	-0.195735	3.551208
O	4.960535	-2.353874	2.977440
H	5.769408	-2.472723	3.496098
H	2.113633	0.844670	2.695918

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	1.447889
N1	C7	1.339481
N1	H2	1.006072
C3	C5	1.520728
C3	H18	1.091369
C3	H4	1.087899
C5	O16	1.356809
C5	O6	1.194940
C7	C8	1.541041
C7	O9	1.228806
C8	C12	1.530789
C8	N10	1.443708
C8	H11	1.092055
N10	C21	1.346741
N10	H13	1.009163
C12	S19	1.819929
C12	H14	1.089045
C12	H15	1.088772
O16	H17	0.967639
S19	H20	1.336675
C21	C23	1.516069
C21	O22	1.229917
C23	C26	1.530549
C23	H25	1.092832
C23	H24	1.092384
C26	C29	1.534158
C26	H27	1.092527
C26	H28	1.089416
C29	C34	1.527435
C29	N31	1.496186
C29	H30	1.092381
N31	H38	1.035682
N31	H33	1.030269
N31	H32	1.025357
C34	O36	1.325643
C34	O35	1.203682
O36	H37	0.968198

Total SCF energy

	Value	Units
Total Energy	-1406.25683500	Eh
Nuclear Repulsion	1870.90351443	Eh
Electronic Energy	-3277.16034943	Eh
One Electron Energy	-5625.52752321	Eh
Two Electron Energy	2348.36717378	Eh
Potential Energy	-2806.93824718	Eh
Kinetic Energy	1400.68141218	Eh
Virial Ratio	2.00398051
Dispersion correction	-0.080633847	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.00091	2.20137	0.20046
y	-5.06577	3.63353	-1.43224
z	-6.57516	5.52974	-1.04543
μ [Debye]			4.53582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.256835	Eh
Final Single Point Energy	-1406.34270529
Nuclear Repulsion	1870.90351443	Eh
Zero point vibrational energy	0.31088864	Eh
Dispersion correction	-0.080633847	Eh


Total enthalpy	-1406.00755209	Eh
Final Gibbs free energy	-1406.0732267	Eh

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