/GSH GSH-H_tc_118_OptFreq

Title:	/GSH GSH-H_tc_118_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302725
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_118_OptFreq
N	0.022178	3.436488	-0.970235
H	0.321500	3.795330	-1.864637
C	0.323874	4.277239	0.175069
H	0.353052	5.307961	-0.181886
C	1.672236	3.972534	0.807783
O	1.849622	3.853893	1.986168
C	-0.279496	2.133481	-1.046869
C	-0.899965	1.296213	0.095139
O	-0.135682	1.547950	-2.131723
N	-0.215744	0.010234	0.086201
H	-1.910065	1.098393	-0.277784
C	-1.032031	1.837455	1.521519
H	-0.752205	-0.816232	-0.111389
H	-1.223799	0.978717	2.162080
H	-0.120650	2.317471	1.870452
O	2.661508	3.898490	-0.107036
H	3.479181	3.741497	0.384424
H	-0.452410	4.222109	0.929519
S	-2.465353	2.949207	1.602086
H	-2.336619	3.270148	2.893897
C	1.124679	-0.051561	0.017657
O	1.816331	0.962362	0.118312
C	1.733203	-1.406287	-0.265880
H	2.082222	-1.820303	0.683170
H	0.990253	-2.094288	-0.667992
C	2.932238	-1.296973	-1.209885
H	3.315013	-2.300904	-1.394545
H	3.733528	-0.736041	-0.724680
C	2.686571	-0.676488	-2.586404
H	3.603490	-0.796010	-3.168502
N	2.415706	0.806748	-2.537957
H	1.388249	1.043213	-2.490056
H	2.806640	1.203856	-1.677824
C	1.585751	-1.365108	-3.390820
O	1.176439	-2.463412	-3.158130
O	1.185855	-0.586745	-4.405884
H	0.499851	-1.049372	-4.907636
H	2.794540	1.274404	-3.357514

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	1.452448
N1	C7	1.339667
N1	H2	1.009117
C3	C5	1.520280
C3	H4	1.091172
C3	H18	1.083905
C5	O16	1.349457
C5	O6	1.197553
C7	C8	1.546021
C7	O9	1.241144
C8	C12	1.531321
C8	N10	1.456702
C8	H11	1.094763
N10	C21	1.343596
N10	H13	1.004927
C12	S19	1.815736
C12	H14	1.088359
C12	H15	1.087559
O16	H17	0.966834
S19	H20	1.337292
C21	C23	1.511945
C21	O22	1.231484
C23	C26	1.529961
C23	H24	1.092666
C23	H25	1.089502
C26	C29	1.529758
C26	H28	1.091849
C26	H27	1.090180
C29	C34	1.527445
C29	N31	1.508544
C29	H30	1.092641
N31	H32	1.055404
N31	H33	1.024867
N31	H38	1.016804
C34	O36	1.340194
C34	O35	1.194970
O36	H37	0.967667

Total SCF energy

	Value	Units
Total Energy	-1406.22624077	Eh
Nuclear Repulsion	1958.11615449	Eh
Electronic Energy	-3364.34239526	Eh
One Electron Energy	-5800.20473276	Eh
Two Electron Energy	2435.86233750	Eh
Potential Energy	-2806.88534567	Eh
Kinetic Energy	1400.65910489	Eh
Virial Ratio	2.00397465
Dispersion correction	-0.083923878	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.20327	-3.62688	1.57639
y	-4.09259	3.40596	-0.68662
z	-0.20940	-1.66839	-1.87779
μ [Debye]			6.47163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22624077	Eh
Final Single Point Energy	-1406.31747909
Nuclear Repulsion	1958.11615449	Eh
Zero point vibrational energy	0.3113147	Eh
Dispersion correction	-0.083923878	Eh


Total enthalpy	-1405.98162066	Eh
Final Gibbs free energy	-1406.04622019	Eh

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