/GSH GSH-H_tc_023_OptFreq

Title:	/GSH GSH-H_tc_023_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302818
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_023_OptFreq
N	0.200344	3.129550	1.746461
H	0.517375	3.378427	2.674172
C	0.718052	3.988425	0.703718
H	0.367594	3.691802	-0.280803
C	2.241172	3.969312	0.705076
O	2.914708	3.393652	1.525002
C	0.010792	1.794944	1.633565
C	-0.582453	1.221724	0.340962
O	0.231003	1.046069	2.586242
N	0.068199	-0.037594	0.057517
H	-0.413792	1.904895	-0.488587
C	-2.101344	1.034838	0.493760
H	-0.431280	-0.865749	0.351902
H	-2.544105	1.955605	0.871972
H	-2.527222	0.849049	-0.492801
O	2.728593	4.694289	-0.295181
H	3.694644	4.681709	-0.253057
H	0.386373	5.016289	0.862146
S	-2.617636	-0.378790	1.493733
H	-2.078754	0.023794	2.650452
C	1.412347	-0.048255	0.008763
O	2.048397	1.004315	-0.069094
C	2.110631	-1.385890	0.121802
H	1.454670	-2.119659	0.595982
H	2.313871	-1.746498	-0.889572
C	3.435864	-1.271978	0.876645
H	4.107404	-0.589922	0.350373
H	3.917141	-2.249137	0.893570
C	3.315369	-0.830561	2.339832
H	2.513349	-1.385496	2.833121
N	2.989173	0.630158	2.488467
H	3.566627	1.060080	3.210416
H	3.123895	1.140280	1.606130
C	4.593360	-1.187871	3.101767
O	5.115395	-2.257001	3.019713
O	5.027962	-0.181485	3.883534
H	5.817449	-0.477283	4.358403
H	1.989867	0.779370	2.723462

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	1.446721
N1	C7	1.352719
N1	H2	1.011482
C3	C5	1.523241
C3	H18	1.091611
C3	H4	1.086318
C5	O16	1.328038
C5	O6	1.207193
C7	C8	1.533409
C7	O9	1.231625
C8	C12	1.537954
C8	N10	1.445535
C8	H11	1.087805
N10	C21	1.345074
N10	H13	1.010932
C12	S19	1.806889
C12	H15	1.090501
C12	H14	1.089446
O16	H17	0.967051
S19	H20	1.338083
C21	C23	1.513158
C21	O22	1.232284
C23	C26	1.529381
C23	H25	1.092805
C23	H24	1.092496
C26	C29	1.533064
C26	H27	1.092304
C26	H28	1.089382
C29	C34	1.530188
C29	N31	1.504060
C29	H30	1.092942
N31	H38	1.037352
N31	H33	1.028053
N31	H32	1.019557
C34	O36	1.346422
C34	O35	1.192599
O36	H37	0.967619

Total SCF energy

	Value	Units
Total Energy	-1406.25071857	Eh
Nuclear Repulsion	1908.68433498	Eh
Electronic Energy	-3314.93505355	Eh
One Electron Energy	-5700.94330689	Eh
Two Electron Energy	2386.00825333	Eh
Potential Energy	-2806.94134081	Eh
Kinetic Energy	1400.69062224	Eh
Virial Ratio	2.00396954
Dispersion correction	-0.082754316	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69631	1.62155	0.92524
y	-0.36356	1.27291	0.90935
z	-2.95613	3.17563	0.21950
μ [Debye]			3.34434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25071857	Eh
Final Single Point Energy	-1406.33971446
Nuclear Repulsion	1908.68433498	Eh
Zero point vibrational energy	0.31142321	Eh
Dispersion correction	-0.082754316	Eh


Total enthalpy	-1406.0040026	Eh
Final Gibbs free energy	-1406.06890994	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License