/GSH GSH-H_tc_305_OptFreq

Title:	/GSH GSH-H_tc_305_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302548
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_305_OptFreq
N	-0.147567	3.484858	-0.346304
H	0.071584	4.345073	0.133075
C	0.053318	3.446079	-1.780998
H	0.308468	2.445682	-2.116961
C	1.185261	4.352298	-2.215292
O	2.047189	4.044073	-3.009108
C	-0.334545	2.418527	0.481230
C	-0.857858	1.120652	-0.156968
O	-0.218105	2.498084	1.682956
N	0.042383	0.000299	0.073017
H	-1.000802	1.227775	-1.233149
C	-2.210349	0.820547	0.495980
H	-0.418790	-0.898823	0.115434
H	-2.070112	0.747594	1.572012
H	-2.893019	1.643459	0.288458
O	1.115792	5.557752	-1.660977
H	1.846297	6.100878	-1.989429
H	-0.836945	3.777162	-2.329660
S	-2.898550	-0.732294	-0.153302
H	-3.369755	-1.202166	1.005330
C	1.364833	0.046844	0.014458
O	2.007903	1.108479	-0.088871
C	2.107420	-1.272365	0.022823
H	2.862168	-1.215875	0.811475
H	1.449980	-2.102248	0.280394
C	2.757837	-1.571411	-1.344236
H	1.989238	-1.852395	-2.064526
H	3.418007	-2.432782	-1.227031
C	3.538290	-0.423805	-1.983537
H	4.236955	-0.813527	-2.726555
N	4.329474	0.338735	-0.958408
H	3.574509	0.788962	-0.349680
H	4.946858	-0.261331	-0.417198
C	2.645296	0.609797	-2.691679
O	1.511896	0.394219	-3.018157
O	3.326041	1.731220	-2.882919
H	2.747241	2.485352	-3.157796
H	4.869379	1.077304	-1.407075

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	1.449209
N1	C7	1.362657
N1	H2	1.008861
C3	C5	1.513651
C3	H18	1.096911
C3	H4	1.085710
C5	O16	1.328612
C5	O6	1.211638
C7	C8	1.538061
C7	O9	1.209972
C8	C12	1.531547
C8	N10	1.455513
C8	H11	1.090905
N10	C21	1.324564
N10	H13	1.011385
C12	S19	1.818379
C12	H15	1.089168
C12	H14	1.087581
O16	H17	0.967731
S19	H20	1.336129
C21	C23	1.513875
C21	O22	1.245506
C23	C26	1.543153
C23	H24	1.093073
C23	H25	1.089622
C26	C29	1.528009
C26	H28	1.091568
C26	H27	1.090190
C29	C34	1.538583
C29	N31	1.502774
C29	H30	1.091830
N31	H32	1.069218
N31	H38	1.018962
N31	H33	1.016932
C34	O36	1.325736
C34	O35	1.199023
O36	H37	0.989587

Total SCF energy

	Value	Units
Total Energy	-1406.23793518	Eh
Nuclear Repulsion	1915.60211196	Eh
Electronic Energy	-3321.84004713	Eh
One Electron Energy	-5715.34911473	Eh
Two Electron Energy	2393.50906760	Eh
Potential Energy	-2806.87297088	Eh
Kinetic Energy	1400.63503571	Eh
Virial Ratio	2.00400026
Dispersion correction	-0.082421164	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.90079	-2.63217	3.26861
y	-8.95766	7.63479	-1.32287
z	1.96260	-2.20083	-0.23824
μ [Debye]			8.98322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23793518	Eh
Final Single Point Energy	-1406.32574749
Nuclear Repulsion	1915.60211196	Eh
Zero point vibrational energy	0.31098143	Eh
Dispersion correction	-0.082421164	Eh


Total enthalpy	-1405.99151403	Eh
Final Gibbs free energy	-1406.05649788	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License