/GSH GSH-H_ct_081_OptFreq

Title:	/GSH GSH-H_ct_081_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303052
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_ct_081_OptFreq
N	-1.019798	-2.849519	-1.965061
H	-1.126761	-3.528358	-1.223593
C	-1.014295	-3.391415	-3.307328
H	-1.844066	-3.002853	-3.901339
C	-1.130567	-4.895551	-3.195818
O	-1.195571	-5.482514	-2.146501
C	-0.830747	-1.554586	-1.713729
C	-0.862967	-1.157755	-0.226982
O	-0.660682	-0.712547	-2.593370
N	-0.004604	-0.009173	0.001077
H	-0.523251	-1.989381	0.391540
C	-2.297960	-0.818472	0.185383
H	-0.422865	0.904926	-0.097362
H	-2.949198	-1.651458	-0.080785
H	-2.654110	0.053316	-0.366292
O	-1.149377	-5.476158	-4.394229
H	-1.226635	-6.432064	-4.268934
H	-0.085951	-3.137331	-3.822823
S	-2.503404	-0.595202	1.964420
H	-1.890889	0.589623	2.063776
C	1.333373	0.003315	-0.004761
O	1.946892	1.080668	-0.000449
C	2.069306	-1.323086	0.008632
H	2.066770	-1.678903	1.043084
H	1.529658	-2.068651	-0.573326
C	3.519085	-1.247016	-0.487750
H	3.907245	-2.263729	-0.530398
H	4.141078	-0.699739	0.223951
C	3.702261	-0.620285	-1.885787
H	4.602092	-1.008519	-2.361414
N	3.843819	0.869670	-1.752945
H	3.629141	1.348580	-2.626042
H	3.132912	1.163548	-1.010476
C	2.497983	-0.969198	-2.757220
O	2.218000	-2.110983	-2.995039
O	1.794589	0.102442	-3.102813
H	0.862752	-0.164706	-3.289361
H	4.780886	1.123766	-1.449276

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	1.447537
N1	C7	1.332576
N1	H2	1.010959
C3	C5	1.512739
C3	H4	1.091948
C3	H18	1.091841
C5	O16	1.331783
C5	O6	1.204084
C7	C8	1.539133
C7	O9	1.229520
C8	C12	1.531131
C8	N10	1.451909
C8	H11	1.090678
N10	C21	1.338048
N10	H13	1.010054
C12	S19	1.804724
C12	H15	1.091422
C12	H14	1.090331
O16	H17	0.967173
S19	H20	1.337481
C21	C23	1.516943
C21	O22	1.239804
C23	C26	1.534288
C23	H24	1.093939
C23	H25	1.088927
C26	C29	1.543001
C26	H28	1.092202
C26	H27	1.089125
C29	C34	1.526899
C29	N31	1.502548
C29	H30	1.089331
N31	H33	1.069118
N31	H32	1.018695
N31	H38	1.017288
C34	O36	1.327633
C34	O35	1.199425
O36	H37	0.987162

Total SCF energy

	Value	Units
Total Energy	-1406.24717321	Eh
Nuclear Repulsion	1885.80558870	Eh
Electronic Energy	-3292.05276191	Eh
One Electron Energy	-5655.44458119	Eh
Two Electron Energy	2363.39181929	Eh
Potential Energy	-2806.89620201	Eh
Kinetic Energy	1400.64902879	Eh
Virial Ratio	2.00399682
Dispersion correction	-0.081587998	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.21911	-5.91129	3.30782
y	4.23860	-2.85367	1.38494
z	2.03691	-2.41656	-0.37965
μ [Debye]			9.16595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24717321	Eh
Final Single Point Energy	-1406.33412617
Nuclear Repulsion	1885.8055887	Eh
Zero point vibrational energy	0.31006996	Eh
Dispersion correction	-0.081587998	Eh


Total enthalpy	-1406.00076414	Eh
Final Gibbs free energy	-1406.06597956	Eh

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