/GSH GSH-H_cc_017_OptFreq

Title:	/GSH GSH-H_cc_017_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303488
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_cc_017_OptFreq
N	-2.032681	-1.630902	-2.270781
H	-2.775516	-1.351404	-2.895378
C	-0.868575	-2.248090	-2.890222
H	-1.165181	-2.590321	-3.883322
C	-0.308572	-3.468810	-2.167032
O	0.858558	-3.750187	-2.246227
C	-1.978646	-0.845270	-1.151967
C	-0.892593	-1.146841	-0.108875
O	-2.783112	0.031807	-0.925924
N	-0.000825	0.005404	-0.054336
H	-0.311637	-2.018927	-0.380487
C	-1.568935	-1.393282	1.242523
H	-0.447127	0.914610	-0.055591
H	-0.818642	-1.693685	1.974722
H	-2.041161	-0.477402	1.592460
O	-1.155284	-4.205325	-1.451139
H	-2.016922	-3.770814	-1.367203
H	-0.045676	-1.546325	-3.024927
S	-2.803420	-2.715295	1.167782
H	-3.822821	-1.940570	0.779810
C	1.328546	0.022557	-0.007492
O	1.937286	1.112290	0.002313
C	2.141241	-1.255273	0.053274
H	2.780174	-1.135439	0.932386
H	1.538917	-2.141312	0.235961
C	3.001364	-1.524092	-1.199973
H	2.392591	-1.997791	-1.969487
H	3.765286	-2.254865	-0.927912
C	3.677135	-0.318067	-1.843356
H	4.465007	-0.658540	-2.519375
N	4.298996	0.586264	-0.820347
H	3.448374	0.943941	-0.251827
H	4.963230	0.088817	-0.232128
C	2.715849	0.522594	-2.688525
O	1.661516	0.132122	-3.095943
O	3.243860	1.725435	-2.947710
H	2.628100	2.234387	-3.493823
H	4.766640	1.376229	-1.262033

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	1.455943
N1	C7	1.368167
N1	H2	1.009972
C3	C5	1.525374
C3	H4	1.091487
C3	H18	1.089854
C5	O16	1.331119
C5	O6	1.203178
C7	C8	1.535740
C7	O9	1.211414
C8	C12	1.531159
C8	N10	1.458044
C8	H11	1.082505
N10	C21	1.330307
N10	H13	1.012839
C12	S19	1.810320
C12	H14	1.090549
C12	H15	1.088251
O16	H17	0.968641
S19	H20	1.337871
C21	C23	1.515591
C21	O22	1.248270
C23	C26	1.543601
C23	H24	1.093359
C23	H25	1.086846
C26	C29	1.524829
C26	H28	1.091615
C26	H27	1.089563
C29	C34	1.531369
C29	N31	1.500358
C29	H30	1.092550
N31	H32	1.083838
N31	H38	1.018736
N31	H33	1.017183
C34	O36	1.338954
C34	O35	1.195858
O36	H37	0.967694

Total SCF energy

	Value	Units
Total Energy	-1406.22477997	Eh
Nuclear Repulsion	1924.69751126	Eh
Electronic Energy	-3330.92229124	Eh
One Electron Energy	-5732.77351621	Eh
Two Electron Energy	2401.85122497	Eh
Potential Energy	-2806.85788495	Eh
Kinetic Energy	1400.63310498	Eh
Virial Ratio	2.00399225
Dispersion correction	-0.084323244	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.52158	-6.51363	4.00795
y	1.74583	0.25012	1.99595
z	1.87015	-2.28487	-0.41472
μ [Debye]			11.42947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22477997	Eh
Final Single Point Energy	-1406.31445015
Nuclear Repulsion	1924.69751126	Eh
Zero point vibrational energy	0.31073547	Eh
Dispersion correction	-0.084323244	Eh


Total enthalpy	-1405.98041129	Eh
Final Gibbs free energy	-1406.04578216	Eh

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