/GSH GSH-H_ct_065_OptFreq

Title:	/GSH GSH-H_ct_065_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303068
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_065_OptFreq
N	-0.933958	-3.108059	1.724824
H	-1.579136	-3.488192	1.044018
C	-0.603031	-3.906313	2.902209
H	-0.701686	-3.289949	3.798444
C	0.818058	-4.474192	2.807424
O	1.055390	-5.639527	2.701271
C	-0.447107	-1.877258	1.541613
C	-0.879624	-1.139889	0.254201
O	0.323488	-1.336268	2.332195
N	0.004917	-0.010954	0.014569
H	-1.855640	-0.698255	0.475115
C	-1.036377	-2.024712	-0.997234
H	-0.398783	0.911275	0.082185
H	-0.983485	-1.379723	-1.872144
H	-0.241626	-2.766953	-1.060292
O	1.792563	-3.543525	2.826064
H	1.388118	-2.659400	2.913076
H	-1.296099	-4.740558	2.960098
S	-2.649958	-2.861024	-0.960462
H	-2.366850	-3.800072	-1.869541
C	1.344064	0.000647	0.006389
O	1.937542	1.090962	0.006776
C	2.136856	-1.287762	-0.066837
H	1.516684	-2.159693	0.113811
H	2.487519	-1.371460	-1.101362
C	3.312533	-1.314394	0.926223
H	3.541627	-2.352051	1.165075
H	3.013426	-0.841553	1.863337
C	4.615822	-0.674867	0.439169
H	5.391536	-0.844563	1.188173
N	4.484780	0.796429	0.212268
H	4.995766	1.035548	-0.644284
H	3.430110	1.029059	0.079418
C	5.123506	-1.261520	-0.874822
O	5.402834	-0.577388	-1.824644
O	5.219328	-2.582837	-0.820128
H	5.583039	-2.909944	-1.655829
H	4.848245	1.338968	0.990580

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	1.460465
N1	C7	1.336212
N1	H2	1.012054
C3	C5	1.533286
C3	H4	1.092188
C3	H18	1.086121
C5	O16	1.347646
C5	O6	1.193985
C7	C8	1.545385
C7	O9	1.229434
C8	C12	1.540640
C8	N10	1.454074
C8	H11	1.093824
N10	C21	1.339222
N10	H13	1.008986
C12	S19	1.817805
C12	H15	1.089278
C12	H14	1.088244
O16	H17	0.976127
S19	H20	1.337305
C21	C23	1.514556
C21	O22	1.241371
C23	C26	1.539186
C23	H25	1.095542
C23	H24	1.085132
C26	C29	1.531267
C26	H28	1.091433
C26	H27	1.089159
C29	C34	1.525935
C29	N31	1.494446
C29	H30	1.091575
N31	H33	1.088161
N31	H32	1.025654
N31	H38	1.015985
C34	O36	1.325915
C34	O35	1.203421
O36	H37	0.968339

Total SCF energy

	Value	Units
Total Energy	-1406.23844873	Eh
Nuclear Repulsion	1857.51563341	Eh
Electronic Energy	-3263.75408214	Eh
One Electron Energy	-5598.34058161	Eh
Two Electron Energy	2334.58649947	Eh
Potential Energy	-2806.87425679	Eh
Kinetic Energy	1400.63580805	Eh
Virial Ratio	2.00400007
Dispersion correction	-0.081750046	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.54320	-1.15121	1.39199
y	4.08152	-1.79513	2.28638
z	-1.39867	0.19499	-1.20368
μ [Debye]			7.46009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23844873	Eh
Final Single Point Energy	-1406.3250957
Nuclear Repulsion	1857.51563341	Eh
Zero point vibrational energy	0.31090708	Eh
Dispersion correction	-0.081750046	Eh


Total enthalpy	-1405.99118638	Eh
Final Gibbs free energy	-1406.05623675	Eh

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