/GSH GSH-H_cc_110_OptFreq

Title:	/GSH GSH-H_cc_110_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303395
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_110_OptFreq
N	-3.184761	-1.287725	-0.857896
H	-4.051894	-0.814158	-1.062559
C	-3.191972	-2.726876	-0.913764
H	-3.721541	-3.054403	-1.809479
C	-3.846978	-3.373238	0.298920
O	-4.145289	-2.798742	1.309943
C	-2.235343	-0.456622	-0.375308
C	-0.909922	-1.065362	0.126963
O	-2.395393	0.747740	-0.318143
N	0.021034	0.049526	0.149080
H	-0.560806	-1.813908	-0.587304
C	-1.119192	-1.702135	1.525794
H	-0.436966	0.957633	0.113409
H	-0.518552	-1.156764	2.250853
H	-2.163777	-1.643915	1.824539
O	-4.042074	-4.678900	0.082430
H	-4.450683	-5.058011	0.872104
H	-2.182064	-3.129748	-0.988898
S	-0.620050	-3.446967	1.475465
H	-1.099505	-3.797457	2.673418
C	1.346372	0.023383	0.159453
O	1.985112	1.095616	0.175086
C	2.054668	-1.316394	0.133004
H	1.490567	-2.038018	0.724333
H	2.021222	-1.688144	-0.897183
C	3.492161	-1.298789	0.667767
H	3.790478	-2.330482	0.853892
H	3.524863	-0.785944	1.631824
C	4.570853	-0.693607	-0.239823
H	5.550971	-0.921405	0.183632
N	4.436594	0.785376	-0.369678
H	4.638330	1.050703	-1.338065
H	3.384210	1.034174	-0.132908
C	4.554681	-1.256328	-1.656725
O	4.507752	-0.558627	-2.634632
O	4.609229	-2.583996	-1.658976
H	4.640374	-2.895485	-2.575241
H	5.058358	1.285122	0.258706

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	1.440253
N1	C7	1.350932
N1	H2	1.008996
C3	C5	1.522307
C3	H4	1.090882
C3	H18	1.089892
C5	O16	1.337791
C5	O6	1.200501
C7	C8	1.542589
C7	O9	1.216294
C8	C12	1.551129
C8	N10	1.452633
C8	H11	1.091962
N10	C21	1.325636
N10	H13	1.017691
C12	S19	1.815520
C12	H14	1.088076
C12	H15	1.088024
O16	H17	0.966577
S19	H20	1.337091
C21	C23	1.515713
C21	O22	1.248165
C23	C26	1.533841
C23	H25	1.095720
C23	H24	1.090239
C26	C29	1.534126
C26	H28	1.092468
C26	H27	1.089966
C29	C34	1.524640
C29	N31	1.490731
C29	H30	1.091713
N31	H33	1.107011
N31	H32	1.024143
N31	H38	1.015482
C34	O36	1.328790
C34	O35	1.202203
O36	H37	0.968265

Total SCF energy

	Value	Units
Total Energy	-1406.24178109	Eh
Nuclear Repulsion	1797.37878393	Eh
Electronic Energy	-3203.62056502	Eh
One Electron Energy	-5479.19504667	Eh
Two Electron Energy	2275.57448165	Eh
Potential Energy	-2806.88378717	Eh
Kinetic Energy	1400.64200607	Eh
Virial Ratio	2.00399801
Dispersion correction	-0.080036803	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.73682	-5.77976	3.95707
y	-0.37214	-0.11906	-0.49121
z	2.75655	-2.93788	-0.18133
μ [Debye]			10.14573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24178109	Eh
Final Single Point Energy	-1406.32629999
Nuclear Repulsion	1797.37878393	Eh
Zero point vibrational energy	0.30932588	Eh
Dispersion correction	-0.080036803	Eh


Total enthalpy	-1405.99339891	Eh
Final Gibbs free energy	-1406.05952582	Eh

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