/GSH GSH-H_ct_005_OptFreq

Title:	/GSH GSH-H_ct_005_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303128
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_005_OptFreq
N	-0.698593	-3.139896	-1.687901
H	-1.043900	-3.615410	-0.871398
C	-0.138190	-3.950033	-2.757522
H	-0.730281	-4.853117	-2.891323
C	1.280253	-4.288393	-2.336236
O	2.252897	-3.634578	-2.669378
C	-0.403786	-1.806353	-1.609330
C	-0.772961	-1.144048	-0.272553
O	0.127048	-1.201242	-2.514792
N	0.049599	0.006412	-0.000462
H	-0.642147	-1.888522	0.521360
C	-2.258077	-0.747174	-0.269864
H	-0.367500	0.902044	-0.220830
H	-2.867129	-1.611900	-0.532201
H	-2.538308	-0.437422	0.737584
O	1.335707	-5.291689	-1.475773
H	2.236923	-5.365865	-1.119463
H	-0.111534	-3.365270	-3.672933
S	-2.666197	0.660847	-1.325694
H	-2.198493	0.154014	-2.473375
C	1.410751	0.030043	0.039257
O	2.037464	1.068729	0.060513
C	2.136362	-1.318437	0.061158
H	1.714667	-1.962367	0.837954
H	1.943823	-1.799266	-0.900095
C	3.631035	-1.097975	0.273695
H	3.839527	-0.864812	1.317548
H	3.947195	-0.219423	-0.292839
C	4.512092	-2.284900	-0.118378
H	5.548436	-2.059424	0.138756
N	4.458517	-2.537277	-1.596784
H	3.584010	-3.043105	-1.901196
H	4.499665	-1.653886	-2.105377
C	4.118776	-3.579518	0.574230
O	3.709960	-4.553706	-0.009684
O	4.280675	-3.488220	1.883297
H	4.033927	-4.326395	2.301120
H	5.240180	-3.115751	-1.902000

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	1.454119
N1	C7	1.367999
N1	H2	1.005996
C3	C5	1.517877
C3	H4	1.088134
C3	H18	1.086571
C5	O16	1.322904
C5	O6	1.218398
C7	C8	1.536851
C7	O9	1.211530
C8	C12	1.537233
C8	N10	1.440207
C8	H11	1.096199
N10	C21	1.361936
N10	H13	1.012270
C12	S19	1.806616
C12	H15	1.090609
C12	H14	1.089732
O16	H17	0.971931
S19	H20	1.338954
C21	C23	1.531466
C21	O22	1.213297
C23	C26	1.525720
C23	H24	1.093565
C23	H25	1.091914
C26	C29	1.529305
C26	H28	1.092141
C26	H27	1.089708
C29	C34	1.520013
C29	N31	1.500749
C29	H30	1.091314
N31	H32	1.055126
N31	H33	1.020166
N31	H38	1.019209
C34	O36	1.322196
C34	O35	1.207116
O36	H37	0.968503

Total SCF energy

	Value	Units
Total Energy	-1406.23056703	Eh
Nuclear Repulsion	1895.03022696	Eh
Electronic Energy	-3301.26079399	Eh
One Electron Energy	-5673.54505358	Eh
Two Electron Energy	2372.28425960	Eh
Potential Energy	-2806.87952969	Eh
Kinetic Energy	1400.64896266	Eh
Virial Ratio	2.00398501
Dispersion correction	-0.082020211	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.06847	-1.04681	3.02166
y	-3.24381	0.02895	-3.21486
z	1.71894	-1.08531	0.63363
μ [Debye]			11.32947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23056703	Eh
Final Single Point Energy	-1406.31889629
Nuclear Repulsion	1895.03022696	Eh
Zero point vibrational energy	0.31062099	Eh
Dispersion correction	-0.082020211	Eh


Total enthalpy	-1405.98340649	Eh
Final Gibbs free energy	-1406.04874672	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License