/GSH GSH-H_cc_047_OptFreq

Title:	/GSH GSH-H_cc_047_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303458
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_047_OptFreq
N	-2.593196	-1.403892	-1.881375
H	-3.337445	-0.977564	-2.412555
C	-1.870254	-2.489688	-2.503947
H	-1.693647	-3.321636	-1.821345
C	-0.522064	-2.093037	-3.091054
O	0.389488	-2.890287	-3.204145
C	-2.080963	-0.571314	-0.930881
C	-0.907576	-1.082549	-0.082708
O	-2.551162	0.522303	-0.700437
N	0.013694	0.030983	0.048654
H	-0.398959	-1.905239	-0.579648
C	-1.432074	-1.612608	1.266108
H	-0.425985	0.940709	0.126233
H	-2.223739	-2.340395	1.080848
H	-0.623415	-2.141074	1.774091
O	-0.443309	-0.818693	-3.423778
H	0.470352	-0.604211	-3.694134
H	-2.477160	-2.886624	-3.319599
S	-1.972802	-0.356436	2.440740
H	-2.980544	0.135557	1.711432
C	1.341917	0.013730	0.021210
O	1.983155	1.080969	0.036325
C	2.057976	-1.325590	0.004318
H	1.893599	-1.789894	0.980379
H	1.597790	-1.996890	-0.721687
C	3.568809	-1.247771	-0.244282
H	3.966072	-2.261260	-0.200475
H	4.056998	-0.678642	0.549381
C	3.984801	-0.652251	-1.603995
H	4.985198	-0.991743	-1.872682
N	3.973627	0.841425	-1.547772
H	3.191240	1.106237	-0.840220
H	4.867402	1.216337	-1.242051
C	2.997887	-1.077742	-2.680321
O	2.285097	-0.270051	-3.241143
O	2.972187	-2.375639	-2.839936
H	2.130151	-2.639250	-3.288023
H	3.725296	1.231905	-2.457792

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	1.445404
N1	C7	1.363454
N1	H2	1.008868
C3	C5	1.523037
C3	H18	1.091413
C3	H4	1.090538
C5	O16	1.319417
C5	O6	1.216275
C7	C8	1.535446
C7	O9	1.212514
C8	C12	1.541222
C8	N10	1.451188
C8	H11	1.087410
N10	C21	1.328619
N10	H13	1.013379
C12	S19	1.802808
C12	H15	1.091445
C12	H14	1.091205
O16	H17	0.976663
S19	H20	1.337719
C21	C23	1.518817
C21	O22	1.245156
C23	C26	1.533126
C23	H24	1.093295
C23	H25	1.090641
C26	C29	1.541594
C26	H28	1.091850
C26	H27	1.089448
C29	C34	1.521026
C29	N31	1.494776
C29	H30	1.090065
N31	H32	1.087605
N31	H38	1.020921
N31	H33	1.016296
C34	O36	1.307927
C34	O35	1.214478
O36	H37	0.989595

Total SCF energy

	Value	Units
Total Energy	-1406.24343822	Eh
Nuclear Repulsion	1947.28943370	Eh
Electronic Energy	-3353.53287192	Eh
One Electron Energy	-5777.36240810	Eh
Two Electron Energy	2423.82953618	Eh
Potential Energy	-2806.89234926	Eh
Kinetic Energy	1400.64891104	Eh
Virial Ratio	2.00399424
Dispersion correction	-0.084463686	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.50318	-5.06303	3.44015
y	-4.39014	3.86047	-0.52967
z	1.96574	-3.04845	-1.08271
μ [Debye]			9.26535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24343822	Eh
Final Single Point Energy	-1406.33431949
Nuclear Repulsion	1947.2894337	Eh
Zero point vibrational energy	0.31070843	Eh
Dispersion correction	-0.084463686	Eh


Total enthalpy	-1406.00101675	Eh
Final Gibbs free energy	-1406.06472443	Eh

Report data

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