/GSH GSH-H_tc_052_OptFreq

Title:	/GSH GSH-H_tc_052_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302790
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_052_OptFreq
N	-0.037163	3.273571	1.517934
H	0.269869	3.689168	2.385331
C	-0.280084	4.176109	0.404890
H	0.356773	3.926301	-0.446468
C	0.004753	5.626252	0.744544
O	-0.143280	6.510685	-0.044997
C	-0.137116	1.947273	1.512361
C	-0.720871	1.246215	0.275155
O	0.198221	1.263188	2.489718
N	0.038195	0.030792	0.032549
H	-0.659027	1.892451	-0.599455
C	-2.178753	0.856122	0.545024
H	-0.426509	-0.852332	0.156912
H	-2.542532	0.222391	-0.263809
H	-2.225522	0.280952	1.471847
O	0.433922	5.802985	2.009842
H	0.575463	6.750228	2.143132
H	-1.322155	4.133135	0.086603
S	-3.300556	2.253759	0.763858
H	-3.500857	2.502879	-0.535712
C	1.382599	0.059847	-0.004235
O	1.999737	1.123527	-0.020765
C	2.100861	-1.274456	0.039140
H	1.423866	-2.067110	0.365474
H	2.417900	-1.518025	-0.977577
C	3.336460	-1.227462	0.942522
H	4.082021	-0.546631	0.524757
H	3.785582	-2.219643	0.965019
C	3.042684	-0.818313	2.391812
H	2.150040	-1.329337	2.759763
N	2.821297	0.654982	2.538064
H	3.026490	1.129084	1.651077
H	1.820205	0.892574	2.730819
C	4.192320	-1.160128	3.338506
O	4.748085	-0.327273	4.005651
O	4.468888	-2.456517	3.334736
H	5.189465	-2.628489	3.958286
H	3.442103	0.989912	3.284068

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	1.453428
N1	C7	1.330071
N1	H2	1.009637
C3	C5	1.516381
C3	H4	1.092154
C3	H18	1.090443
C5	O16	1.347739
C5	O6	1.194785
C7	C8	1.537183
C7	O9	1.239213
C8	C12	1.533109
C8	N10	1.453373
C8	H11	1.089215
N10	C21	1.345221
N10	H13	1.005646
C12	S19	1.805469
C12	H15	1.091792
C12	H14	1.090028
O16	H17	0.966990
S19	H20	1.338306
C21	C23	1.515964
C21	O22	1.229857
C23	C26	1.531343
C23	H25	1.092499
C23	H24	1.092299
C26	C29	1.534324
C26	H27	1.092666
C26	H28	1.089330
C29	C34	1.527982
C29	N31	1.496997
C29	H30	1.092404
N31	H33	1.046800
N31	H38	1.026694
N31	H32	1.026461
C34	O36	1.325567
C34	O35	1.203164
O36	H37	0.968308

Total SCF energy

	Value	Units
Total Energy	-1406.24979297	Eh
Nuclear Repulsion	1823.11241064	Eh
Electronic Energy	-3229.36220361	Eh
One Electron Energy	-5529.96963358	Eh
Two Electron Energy	2300.60742997	Eh
Potential Energy	-2806.91068304	Eh
Kinetic Energy	1400.66089007	Eh
Virial Ratio	2.00399019
Dispersion correction	-0.079909688	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.29655	-0.86889	1.42765
y	-10.15617	7.51697	-2.63920
z	-4.06669	4.44505	0.37835
μ [Debye]			7.68730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24979297	Eh
Final Single Point Energy	-1406.33461875
Nuclear Repulsion	1823.11241064	Eh
Zero point vibrational energy	0.31066078	Eh
Dispersion correction	-0.079909688	Eh


Total enthalpy	-1405.99999714	Eh
Final Gibbs free energy	-1406.06585433	Eh

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