/GSH GSH-H_tt_200_OptFreq

Title:	/GSH GSH-H_tt_200_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302282
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_200_OptFreq
N	0.359630	2.807053	-1.725064
H	0.813355	3.126441	-0.885420
C	1.025546	3.106808	-2.988317
H	0.290777	3.106762	-3.793059
C	2.101784	2.047546	-3.223328
O	3.278134	2.247142	-3.022388
C	-0.430939	1.719602	-1.623416
C	-0.798925	1.209986	-0.222910
O	-0.787158	1.071232	-2.601584
N	0.016018	0.002343	-0.011634
H	-1.829359	0.868039	-0.310309
C	-0.720589	2.201419	0.934266
H	-0.455145	-0.881791	-0.098533
H	-0.951770	1.664677	1.855170
H	0.276493	2.618622	1.062985
O	1.668084	0.841412	-3.574791
H	0.685298	0.820614	-3.550133
H	1.499035	4.082314	-2.923283
S	-1.975688	3.495668	0.816680
H	-1.448525	4.157896	-0.218693
C	1.357035	0.001858	-0.015443
O	2.007232	1.055164	-0.013555
C	2.049031	-1.346049	-0.046392
H	2.593002	-1.459509	0.895512
H	1.311455	-2.148171	-0.082874
C	3.006633	-1.505676	-1.244337
H	2.552882	-1.111891	-2.157688
H	3.161951	-2.572111	-1.403527
C	4.401658	-0.898209	-1.064717
H	4.799915	-1.182819	-0.087394
N	4.381966	0.587561	-1.126259
H	5.282224	0.983896	-0.865817
H	4.166565	0.945153	-2.076463
C	5.396562	-1.368470	-2.122598
O	6.015642	-0.608508	-2.813335
O	5.493261	-2.696277	-2.147640
H	6.147787	-2.947547	-2.815177
H	3.607740	0.936742	-0.515480

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	1.459145
N1	C7	1.348288
N1	H2	1.006418
C3	C5	1.528252
C3	H4	1.089723
C3	H18	1.086293
C5	O16	1.329053
C5	O6	1.209965
C7	C8	1.535102
C7	O9	1.226413
C8	C12	1.525822
C8	N10	1.472132
C8	H11	1.089202
N10	C21	1.341022
N10	H13	1.005604
C12	S19	1.806704
C12	H14	1.090688
C12	H15	1.088485
O16	H17	0.983315
S19	H20	1.337327
C21	C23	1.515477
C21	O22	1.237826
C23	C26	1.541932
C23	H24	1.093600
C23	H25	1.090298
C26	C29	1.532114
C26	H27	1.093237
C26	H28	1.089380
C29	C34	1.526464
C29	N31	1.487174
C29	H30	1.093056
N31	H38	1.046138
N31	H33	1.037862
N31	H32	1.017534
C34	O36	1.331559
C34	O35	1.199133
O36	H37	0.968063

Total SCF energy

	Value	Units
Total Energy	-1406.25192528	Eh
Nuclear Repulsion	1901.24484038	Eh
Electronic Energy	-3307.49676566	Eh
One Electron Energy	-5685.49108344	Eh
Two Electron Energy	2377.99431778	Eh
Potential Energy	-2806.91378077	Eh
Kinetic Energy	1400.66185549	Eh
Virial Ratio	2.00399102
Dispersion correction	-0.082551794	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.80663	-0.39969	1.40694
y	-4.21855	2.60621	-1.61233
z	4.80662	-3.58101	1.22561
μ [Debye]			6.26811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25192528	Eh
Final Single Point Energy	-1406.33980191
Nuclear Repulsion	1901.24484038	Eh
Zero point vibrational energy	0.31192403	Eh
Dispersion correction	-0.082551794	Eh


Total enthalpy	-1406.00477093	Eh
Final Gibbs free energy	-1406.06935065	Eh

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