/GSH GSH-H_cc_380_OptFreq

Title:	/GSH GSH-H_cc_380_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303134
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_380_OptFreq
N	-1.798912	-2.061297	-2.141312
H	-2.324156	-1.870237	-2.982982
C	-0.691241	-2.992894	-2.249407
H	-0.815355	-3.576105	-3.164433
C	-0.655784	-3.974859	-1.084905
O	0.381910	-4.379555	-0.607620
C	-1.820793	-1.000719	-1.250381
C	-0.921871	-1.093280	-0.006022
O	-2.552603	-0.055694	-1.402780
N	0.015319	0.004610	-0.001631
H	-0.348719	-2.010583	-0.000566
C	-1.829993	-1.104977	1.226113
H	-0.373976	0.936081	-0.058143
H	-2.374252	-0.164666	1.295529
H	-2.546660	-1.922295	1.149847
O	-1.825052	-4.340108	-0.581496
H	-2.537987	-3.880019	-1.050404
H	0.284397	-2.507713	-2.306917
S	-0.810959	-1.344248	2.712628
H	-1.768591	-1.848658	3.498116
C	1.390401	-0.024745	0.026979
O	2.030000	1.001105	0.042014
C	2.102997	-1.369052	0.090934
H	1.482794	-2.197618	-0.244104
H	2.939341	-1.302718	-0.605060
C	2.637837	-1.606696	1.513974
H	1.984896	-1.147438	2.259878
H	3.610291	-1.132759	1.631589
C	2.797892	-3.085122	1.853903
H	3.376652	-3.601324	1.083992
N	1.457348	-3.770937	1.921194
H	0.734730	-3.126801	2.288979
H	1.131564	-4.092653	0.993876
C	3.561491	-3.265654	3.165620
O	4.562904	-2.672211	3.416627
O	2.985893	-4.184317	3.968101
H	3.528646	-4.283849	4.763422
H	1.507683	-4.577014	2.545092

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	1.451376
N1	C7	1.385302
N1	H2	1.010343
C3	C5	1.523672
C3	H4	1.092159
C3	H18	1.091136
C5	O16	1.324392
C5	O6	1.211771
C7	C8	1.537874
C7	O9	1.204925
C8	C12	1.530679
C8	N10	1.443505
C8	H11	1.081655
N10	C21	1.375693
N10	H13	1.011129
C12	S19	1.818078
C12	H15	1.089696
C12	H14	1.088679
O16	H17	0.969450
S19	H20	1.337341
C21	C23	1.522841
C21	O22	1.209000
C23	C26	1.538691
C23	H25	1.090082
C23	H24	1.087853
C26	C29	1.525422
C26	H27	1.092530
C26	H28	1.088171
C29	C34	1.528488
C29	N31	1.507292
C29	H30	1.092790
N31	H32	1.035545
N31	H33	1.034193
N31	H38	1.020560
C34	O36	1.348789
C34	O35	1.190801
O36	H37	0.967999

Total SCF energy

	Value	Units
Total Energy	-1406.21296180	Eh
Nuclear Repulsion	1903.91488538	Eh
Electronic Energy	-3310.12784718	Eh
One Electron Energy	-5689.45452845	Eh
Two Electron Energy	2379.32668127	Eh
Potential Energy	-2806.84643717	Eh
Kinetic Energy	1400.63347537	Eh
Virial Ratio	2.00398354
Dispersion correction	-0.083555324	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85772	-0.05444	-0.91216
y	-4.91602	1.40657	-3.50945
z	-1.25362	1.53090	0.27728
μ [Debye]			9.24361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2129618	Eh
Final Single Point Energy	-1406.30253769
Nuclear Repulsion	1903.91488538	Eh
Zero point vibrational energy	0.31104763	Eh
Dispersion correction	-0.083555324	Eh


Total enthalpy	-1405.96700018	Eh
Final Gibbs free energy	-1406.03272894	Eh

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