/GSH GSH-H_tt_175_OptFreq

Title:	/GSH GSH-H_tt_175_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302307
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_175_OptFreq
N	0.146173	2.585225	-1.653060
H	1.027488	2.395352	-1.200702
C	0.144633	3.289406	-2.930575
H	-0.742386	3.923075	-2.982166
C	0.169192	2.307228	-4.106973
O	1.121034	2.180888	-4.821411
C	-0.966070	2.001861	-1.175444
C	-0.824069	1.225276	0.146099
O	-2.052598	2.051356	-1.732086
N	0.040658	0.049292	-0.005698
H	-1.818269	0.828851	0.343432
C	-0.423775	2.130782	1.314910
H	-0.423552	-0.836711	-0.116695
H	0.443621	2.737896	1.077819
H	-1.267685	2.784918	1.527792
O	-0.941040	1.572299	-4.258791
H	-1.597533	1.800215	-3.578937
H	1.035641	3.908162	-2.990084
S	-0.092531	1.115586	2.791027
H	-0.326203	2.064748	3.703488
C	1.375350	0.055044	0.034746
O	2.025894	1.113371	0.081183
C	2.069319	-1.284833	0.121706
H	1.414035	-2.080505	-0.234491
H	2.940850	-1.262235	-0.532866
C	2.482597	-1.619756	1.566901
H	2.816786	-2.656841	1.585595
H	1.619624	-1.552245	2.234304
C	3.632508	-0.807729	2.164337
H	3.855543	-1.202536	3.158781
N	3.289847	0.641093	2.339950
H	3.038593	1.039321	1.402537
H	2.440016	0.760305	2.906194
C	4.921092	-0.940878	1.351698
O	5.199849	-1.916323	0.724848
O	5.692955	0.151271	1.477245
H	6.515290	0.014260	0.984551
H	4.067532	1.157443	2.746618

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	1.458738
N1	C7	1.343695
N1	H2	1.008660
C3	C5	1.532706
C3	H4	1.091330
C3	H18	1.086414
C5	O16	1.340069
C5	O6	1.196824
C7	C8	1.539391
C7	O9	1.221820
C8	C12	1.531762
C8	N10	1.467560
C8	H11	1.088360
N10	C21	1.335317
N10	H13	1.006386
C12	S19	1.821886
C12	H15	1.088759
C12	H14	1.084977
O16	H17	0.972178
S19	H20	1.337197
C21	C23	1.511432
C21	O22	1.243149
C23	C26	1.539987
C23	H24	1.090581
C23	H25	1.090202
C26	C29	1.529252
C26	H28	1.093026
C26	H27	1.089760
C29	C34	1.529235
C29	N31	1.499114
C29	H30	1.092948
N31	H32	1.049027
N31	H33	1.028133
N31	H38	1.018229
C34	O36	1.343251
C34	O35	1.192535
O36	H37	0.968377

Total SCF energy

	Value	Units
Total Energy	-1406.23053492	Eh
Nuclear Repulsion	1852.32177196	Eh
Electronic Energy	-3258.55230687	Eh
One Electron Energy	-5587.21552397	Eh
Two Electron Energy	2328.66321710	Eh
Potential Energy	-2806.86967331	Eh
Kinetic Energy	1400.63913839	Eh
Virial Ratio	2.00399203
Dispersion correction	-0.081647359	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.73530	0.27677	2.01207
y	-0.96391	0.54907	-0.41484
z	11.71411	-6.25050	5.46361
μ [Debye]			14.83669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23053492	Eh
Final Single Point Energy	-1406.31792294
Nuclear Repulsion	1852.32177196	Eh
Zero point vibrational energy	0.31197476	Eh
Dispersion correction	-0.081647359	Eh


Total enthalpy	-1405.9820031	Eh
Final Gibbs free energy	-1406.0473224	Eh

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