/GSH GSH-H_ct_234_OptFreq

Title:	/GSH GSH-H_ct_234_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302905
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_ct_234_OptFreq
N	-0.875279	-2.662353	2.411110
H	-1.516220	-3.192084	1.833167
C	-0.444934	-3.200866	3.676781
H	-0.497407	-2.442396	4.460174
C	0.986025	-3.711318	3.622111
O	1.730282	-3.598257	2.680952
C	-0.367542	-1.523087	1.934690
C	-0.830992	-1.098164	0.521099
O	0.411001	-0.830756	2.590844
N	-0.004218	-0.016785	0.024958
H	-1.825667	-0.663048	0.657548
C	-0.966197	-2.255133	-0.488707
H	-0.401239	0.909641	0.062049
H	-0.918067	-1.829981	-1.488923
H	-0.163729	-2.981059	-0.372818
O	1.318482	-4.294065	4.774665
H	2.224031	-4.625977	4.706685
H	-1.102381	-4.019616	3.966751
S	-2.568502	-3.083745	-0.259365
H	-2.273101	-4.202674	-0.929660
C	1.353324	0.001633	-0.011093
O	1.955722	1.068343	-0.047308
C	2.107202	-1.319322	-0.043837
H	1.610928	-2.096263	0.536010
H	2.102891	-1.647189	-1.087200
C	3.552574	-1.168860	0.422675
H	4.030749	-0.341300	-0.103952
H	4.111428	-2.073095	0.186103
C	3.683911	-0.968246	1.931805
H	3.245429	-1.823312	2.452133
N	2.929929	0.245316	2.397883
H	2.922572	0.960434	1.658516
H	1.936676	-0.017333	2.558683
C	5.149387	-0.901208	2.343034
O	5.977431	-1.650150	1.923039
O	5.383044	0.067786	3.251509
H	6.320358	0.045253	3.490544
H	3.340421	0.622564	3.250193

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	1.441220
N1	C7	1.335178
N1	H2	1.012639
C3	C5	1.520261
C3	H4	1.091666
C3	H18	1.089344
C5	O16	1.333605
C5	O6	1.205189
C7	C8	1.547122
C7	O9	1.231255
C8	C12	1.541611
C8	N10	1.448824
C8	H11	1.094222
N10	C21	1.358145
N10	H13	1.008596
C12	S19	1.818400
C12	H15	1.088280
C12	H14	1.087889
O16	H17	0.966854
S19	H20	1.337370
C21	C23	1.521291
C21	O22	1.225588
C23	C26	1.526228
C23	H25	1.093673
C23	H24	1.089104
C26	C29	1.528060
C26	H27	1.091257
C26	H28	1.089002
C29	C34	1.523556
C29	N31	1.502814
C29	H30	1.092770
N31	H33	1.039900
N31	H32	1.028645
N31	H38	1.018456
C34	O36	1.348656
C34	O35	1.192882
O36	H37	0.967576

Total SCF energy

	Value	Units
Total Energy	-1406.25127996	Eh
Nuclear Repulsion	1893.44561623	Eh
Electronic Energy	-3299.69689619	Eh
One Electron Energy	-5670.47380554	Eh
Two Electron Energy	2370.77690935	Eh
Potential Energy	-2806.92866453	Eh
Kinetic Energy	1400.67738457	Eh
Virial Ratio	2.00397943
Dispersion correction	-0.083118752	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44823	0.37978	-0.06845
y	0.08610	-0.01223	0.07387
z	-2.75049	3.80832	1.05783
μ [Debye]			2.70094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25127996	Eh
Final Single Point Energy	-1406.33937866
Nuclear Repulsion	1893.44561623	Eh
Zero point vibrational energy	0.31149904	Eh
Dispersion correction	-0.083118752	Eh


Total enthalpy	-1406.00424303	Eh
Final Gibbs free energy	-1406.06939781	Eh

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