/GSH GSH-H_tc_335_OptFreq

Title:	/GSH GSH-H_tc_335_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302518
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_tc_335_OptFreq
N	-2.238339	0.572665	-2.020735
H	-3.132938	0.238718	-2.347991
C	-1.107031	0.426536	-2.906649
H	-0.228372	0.057733	-2.388684
C	-0.700076	1.681143	-3.669879
O	0.354955	1.739459	-4.267500
C	-2.234906	0.764740	-0.656228
C	-0.927658	1.149284	0.067727
O	-3.249746	0.638570	-0.014114
N	0.001461	0.007707	-0.003611
H	-1.247866	1.263521	1.104910
C	-0.353196	2.490609	-0.398782
H	-0.436768	-0.898319	0.060118
H	0.382025	2.845844	0.315185
H	0.155580	2.412746	-1.358324
O	-1.538050	2.695892	-3.683025
H	-2.265690	2.540854	-3.059308
H	-1.335607	-0.324191	-3.666276
S	-1.649070	3.734258	-0.626300
H	-2.212061	3.606715	0.581745
C	1.342446	0.008144	0.002749
O	2.017313	1.044907	0.025700
C	1.983248	-1.367327	-0.042111
H	1.987353	-1.757176	0.979741
H	1.357524	-2.030286	-0.637244
C	3.424083	-1.401886	-0.576913
H	3.641743	-2.434210	-0.848412
H	4.126730	-1.148666	0.221311
C	3.759340	-0.518631	-1.789862
H	4.573967	-0.967908	-2.361065
N	4.229785	0.830939	-1.326375
H	3.482746	1.147535	-0.648341
H	5.135817	0.779008	-0.867339
C	2.586167	-0.320297	-2.754245
O	1.772205	-1.184884	-2.940854
O	2.601270	0.877178	-3.310075
H	1.757251	1.068358	-3.818435
H	4.271177	1.484273	-2.108971

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	1.444318
N1	C7	1.377964
N1	H2	1.009418
C3	C5	1.523867
C3	H18	1.092186
C3	H4	1.084594
C5	O16	1.316088
C5	O6	1.213937
C7	C8	1.543011
C7	O9	1.207530
C8	C12	1.531924
C8	N10	1.473618
C8	H11	1.091481
N10	C21	1.341000
N10	H13	1.008459
C12	S19	1.810447
C12	H15	1.088869
C12	H14	1.084662
O16	H17	0.970835
S19	H20	1.338880
C21	C23	1.518078
C21	O22	1.237275
C23	C26	1.537275
C23	H24	1.093700
C23	H25	1.088682
C26	C29	1.537460
C26	H28	1.093158
C26	H27	1.089395
C29	C34	1.531570
C29	N31	1.502491
C29	H30	1.091668
N31	H32	1.057370
N31	H38	1.020301
N31	H33	1.017008
C34	O36	1.320273
C34	O35	1.202027
O36	H37	1.003667

Total SCF energy

	Value	Units
Total Energy	-1406.22452174	Eh
Nuclear Repulsion	1962.51982447	Eh
Electronic Energy	-3368.74434620	Eh
One Electron Energy	-5807.89297402	Eh
Two Electron Energy	2439.14862782	Eh
Potential Energy	-2806.86470470	Eh
Kinetic Energy	1400.64018296	Eh
Virial Ratio	2.00398699
Dispersion correction	-0.086137552	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.26655	-8.29551	3.97105
y	-7.76845	5.97412	-1.79433
z	5.97292	-4.93182	1.04110
μ [Debye]			11.38792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22452174	Eh
Final Single Point Energy	-1406.31639484
Nuclear Repulsion	1962.51982447	Eh
Zero point vibrational energy	0.31105416	Eh
Dispersion correction	-0.086137552	Eh


Total enthalpy	-1405.98245497	Eh
Final Gibbs free energy	-1406.04664218	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License