/GSH GSH-H_cc_345_OptFreq

Title:	/GSH GSH-H_cc_345_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303166
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_345_OptFreq
N	-1.448215	1.146983	2.190748
H	-2.139174	1.726976	2.643067
C	-0.058548	1.392240	2.495908
H	0.531455	0.507642	2.304205
C	0.230700	1.758522	3.933302
O	1.345895	1.670190	4.405620
C	-1.987385	0.167231	1.403093
C	-1.046872	-0.784282	0.616769
O	-3.182628	0.002192	1.323016
N	0.022943	-0.001061	-0.013466
H	-1.691764	-1.209376	-0.153022
C	-0.695925	-1.891036	1.617820
H	-0.276970	0.943282	-0.213817
H	0.044606	-1.570676	2.343652
H	-1.618416	-2.095067	2.158723
O	-0.809688	2.221369	4.606372
H	-0.528581	2.463728	5.500738
H	0.377983	2.192123	1.886173
S	-0.201177	-3.497542	0.905253
H	-0.869538	-4.270084	1.768511
C	1.395057	-0.031673	-0.015920
O	2.024134	1.007444	-0.060864
C	2.132093	-1.352354	-0.156789
H	1.514574	-2.208364	0.087845
H	2.297270	-1.428538	-1.235182
C	3.499166	-1.376808	0.530656
H	3.924872	-0.372882	0.500931
H	4.178996	-2.025909	-0.026586
C	3.508948	-1.835713	1.988806
H	4.540388	-1.877665	2.344873
N	2.944270	-3.227148	2.127183
H	2.850039	-3.462871	3.116780
H	1.984011	-3.308256	1.732348
C	2.712075	-0.971482	2.963863
O	1.808467	-1.454815	3.613784
O	3.119278	0.265362	2.992529
H	2.531370	0.816047	3.587183
H	3.539588	-3.912873	1.665107

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	1.443762
N1	C7	1.367852
N1	H2	1.009162
C3	C5	1.511267
C3	H18	1.096426
C3	H4	1.080448
C5	O16	1.322746
C5	O6	1.214309
C7	C8	1.551853
C7	O9	1.209238
C8	C12	1.533027
C8	N10	1.468038
C8	H11	1.090490
N10	C21	1.372458
N10	H13	1.010877
C12	S19	1.825757
C12	H15	1.088666
C12	H14	1.085287
O16	H17	0.968323
S19	H20	1.337439
C21	C23	1.518968
C21	O22	1.215534
C23	C26	1.530381
C23	H25	1.093626
C23	H24	1.083480
C26	C29	1.528689
C26	H28	1.092712
C26	H27	1.090860
C29	C34	1.527298
C29	N31	1.508012
C29	H30	1.091976
N31	H33	1.041427
N31	H32	1.021639
N31	H38	1.018890
C34	O36	1.302467
C34	O35	1.213473
O36	H37	1.001251

Total SCF energy

	Value	Units
Total Energy	-1406.19879154	Eh
Nuclear Repulsion	1960.36698528	Eh
Electronic Energy	-3366.56577682	Eh
One Electron Energy	-5803.26191472	Eh
Two Electron Energy	2436.69613791	Eh
Potential Energy	-2806.82450375	Eh
Kinetic Energy	1400.62571221	Eh
Virial Ratio	2.00397899
Dispersion correction	-0.085967716	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.77495	-5.07555	2.69940
y	-8.94824	5.95374	-2.99450
z	-3.19528	4.09256	0.89728
μ [Debye]			10.49825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19879154	Eh
Final Single Point Energy	-1406.29080716
Nuclear Repulsion	1960.36698528	Eh
Zero point vibrational energy	0.31113266	Eh
Dispersion correction	-0.085967716	Eh


Total enthalpy	-1405.95587715	Eh
Final Gibbs free energy	-1406.02061164	Eh

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