/GSH GSH-H_cc_075_OptFreq

Title:	/GSH GSH-H_cc_075_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303430
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_075_OptFreq
N	-2.497951	-1.450535	-2.054525
H	-3.201319	-1.028713	-2.640920
C	-1.807136	-2.615664	-2.543367
H	-1.701668	-3.377360	-1.768774
C	-0.432769	-2.287793	-3.103955
O	-0.070730	-1.153130	-3.347439
C	-2.074993	-0.645041	-1.047852
C	-0.935239	-1.126308	-0.132654
O	-2.580412	0.433555	-0.812077
N	-0.022593	0.004133	-0.020367
H	-0.406343	-1.979064	-0.546718
C	-1.509201	-1.522062	1.231654
H	-0.468849	0.914473	-0.023703
H	-0.690317	-1.756706	1.913028
H	-2.070250	-0.690162	1.655118
O	0.322312	-3.360491	-3.250127
H	1.225101	-3.093489	-3.508984
H	-2.395302	-3.070967	-3.341886
S	-2.534866	-3.007352	1.150037
H	-3.636274	-2.418742	0.669604
C	1.307638	-0.003430	-0.024954
O	1.937741	1.070116	-0.007528
C	2.030775	-1.339115	-0.024928
H	1.843907	-1.814123	0.941884
H	1.590948	-2.004168	-0.768610
C	3.546923	-1.262363	-0.242771
H	3.934390	-2.280310	-0.219020
H	4.025326	-0.719639	0.575443
C	3.995913	-0.635450	-1.579522
H	4.988767	-0.993403	-1.848765
N	4.038414	0.856660	-1.446352
H	3.188695	1.116216	-0.818625
H	4.898834	1.158336	-0.995649
C	3.014437	-1.052669	-2.665978
O	2.896612	-2.211619	-2.980853
O	2.279381	-0.050436	-3.107531
H	1.447580	-0.412930	-3.510910
H	3.950555	1.324989	-2.346219

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	1.440041
N1	C7	1.356873
N1	H2	1.008226
C3	C5	1.520080
C3	H4	1.091466
C3	H18	1.091271
C5	O16	1.319922
C5	O6	1.215655
C7	C8	1.538910
C7	O9	1.214252
C8	C12	1.532119
C8	N10	1.457199
C8	H11	1.085529
N10	C21	1.330260
N10	H13	1.013841
C12	S19	1.806858
C12	H14	1.090825
C12	H15	1.089108
O16	H17	0.976384
S19	H20	1.338050
C21	C23	1.518875
C21	O22	1.244923
C23	C26	1.533640
C23	H24	1.093288
C23	H25	1.090324
C26	C29	1.543216
C26	H28	1.092196
C26	H27	1.089454
C29	C34	1.522417
C29	N31	1.498644
C29	H30	1.089211
N31	H32	1.087857
N31	H38	1.018240
N31	H33	1.017086
C34	O36	1.318995
C34	O35	1.206729
O36	H37	0.992980

Total SCF energy

	Value	Units
Total Energy	-1406.24527969	Eh
Nuclear Repulsion	1951.86229769	Eh
Electronic Energy	-3358.10757738	Eh
One Electron Energy	-5786.55230092	Eh
Two Electron Energy	2428.44472354	Eh
Potential Energy	-2806.89084029	Eh
Kinetic Energy	1400.64556060	Eh
Virial Ratio	2.00399796
Dispersion correction	-0.084721253	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.11220	-5.45998	3.65222
y	0.01082	0.50510	0.51591
z	4.37874	-4.75945	-0.38071
μ [Debye]			9.42517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24527969	Eh
Final Single Point Energy	-1406.33660368
Nuclear Repulsion	1951.86229769	Eh
Zero point vibrational energy	0.31060989	Eh
Dispersion correction	-0.084721253	Eh


Total enthalpy	-1406.00338551	Eh
Final Gibbs free energy	-1406.06716106	Eh

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