/GSH GSH-H_tt_258_OptFreq

Title:	/GSH GSH-H_tt_258_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302228
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_tt_258_OptFreq
N	-0.466705	0.464649	2.725992
H	-0.663025	-0.449757	2.353899
C	-0.635380	0.661435	4.139600
H	-0.516272	1.725998	4.352139
C	0.354765	-0.105904	4.979344
O	1.190361	-0.891843	4.565921
C	-0.683340	1.530253	1.877039
C	-0.752473	1.194246	0.378400
O	-0.838439	2.661431	2.272134
N	0.030655	0.030305	0.027470
H	-0.341437	2.068009	-0.126269
C	-2.212290	1.022218	-0.045809
H	-0.437793	-0.860922	0.031905
H	-2.784275	1.878394	0.307713
H	-2.283488	0.991637	-1.130755
O	0.191704	0.158214	6.266050
H	0.815677	-0.359365	6.791552
H	-1.635873	0.388699	4.494476
S	-2.983290	-0.484337	0.630950
H	-3.048820	-1.179605	-0.508482
C	1.389336	0.084113	0.105819
O	1.999475	1.130359	0.186374
C	2.105484	-1.249518	0.253528
H	1.414446	-2.093190	0.193830
H	2.848985	-1.367839	-0.533133
C	2.760943	-1.165173	1.639554
H	2.069611	-0.664351	2.320099
H	3.655629	-0.540708	1.579476
C	3.097535	-2.513610	2.270432
H	2.230070	-3.173815	2.262153
N	3.441828	-2.263825	3.715180
H	4.277273	-1.680808	3.777878
H	2.649029	-1.769835	4.171182
C	4.235818	-3.212981	1.545297
O	4.099922	-3.727736	0.478719
O	5.390198	-3.134173	2.234867
H	6.093985	-3.549913	1.715564
H	3.641257	-3.128693	4.215971

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	1.437172
N1	C7	1.379552
N1	H2	1.006545
C3	C5	1.508100
C3	H18	1.096042
C3	H4	1.092087
C5	O16	1.323616
C5	O6	1.219360
C7	C8	1.537400
C7	O9	1.208188
C8	C12	1.529906
C8	N10	1.446098
C8	H11	1.089543
N10	C21	1.362001
N10	H13	1.006851
C12	S19	1.822677
C12	H14	1.088661
C12	H15	1.087710
O16	H17	0.966117
S19	H20	1.336412
C21	C23	1.520940
C21	O22	1.213833
C23	C26	1.535516
C23	H24	1.092190
C23	H25	1.088866
C26	C29	1.526297
C26	H28	1.092716
C26	H27	1.091744
C29	C34	1.520075
C29	N31	1.506063
C29	H30	1.090154
N31	H33	1.039468
N31	H32	1.020690
N31	H38	1.019098
C34	O36	1.346963
C34	O35	1.192069
O36	H37	0.968417

Total SCF energy

	Value	Units
Total Energy	-1406.22835256	Eh
Nuclear Repulsion	1832.96790853	Eh
Electronic Energy	-3239.19626109	Eh
One Electron Energy	-5550.18450869	Eh
Two Electron Energy	2310.98824759	Eh
Potential Energy	-2806.88175156	Eh
Kinetic Energy	1400.65339900	Eh
Virial Ratio	2.00398025
Dispersion correction	-0.078750032	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.12665	0.33565	2.46230
y	-4.15663	0.46890	-3.68773
z	0.75606	1.95570	2.71175
μ [Debye]			13.21147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22835256	Eh
Final Single Point Energy	-1406.31224846
Nuclear Repulsion	1832.96790853	Eh
Zero point vibrational energy	0.30993063	Eh
Dispersion correction	-0.078750032	Eh


Total enthalpy	-1405.97704134	Eh
Final Gibbs free energy	-1406.04408678	Eh

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