/GSH GSH-H_tc_064_OptFreq

Title:	/GSH GSH-H_tc_064_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302778
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_tc_064_OptFreq
N	-2.154625	0.066223	-2.108081
H	-2.521201	0.120366	-3.046666
C	-2.612859	-1.022952	-1.272322
H	-2.437215	-0.815568	-0.219712
C	-1.874220	-2.302883	-1.635365
O	-0.960978	-2.789640	-0.986167
C	-1.375098	1.148080	-1.762283
C	-0.767459	1.143939	-0.350114
O	-1.171315	2.038209	-2.551136
N	0.233597	0.076356	-0.320677
H	-1.552508	0.895109	0.371286
C	-0.245929	2.532379	0.001938
H	-0.077942	-0.809254	-0.676736
H	0.722675	2.721939	-0.447522
H	-0.940362	3.270034	-0.391900
O	-2.292485	-2.823055	-2.772859
H	-1.758532	-3.598362	-2.999706
H	-3.682504	-1.183698	-1.418600
S	-0.076150	2.816066	1.787003
H	-1.324435	3.252786	1.998179
C	1.480395	0.060507	0.229143
O	2.058020	1.011188	0.708038
C	2.099650	-1.337381	0.269553
H	1.598239	-2.025789	-0.416699
H	3.130596	-1.238571	-0.069842
C	2.131491	-1.882876	1.703629
H	2.622855	-1.151360	2.346217
H	2.740309	-2.790691	1.735948
C	0.779090	-2.188804	2.355123
H	0.954686	-2.576763	3.360806
N	0.015195	-3.246049	1.607475
H	-0.286519	-2.923554	0.667325
H	0.567018	-4.095949	1.503563
C	-0.170205	-0.994493	2.466697
O	-1.303366	-1.051897	2.045415
O	0.418185	0.013253	3.052010
H	-0.009188	0.882642	2.833716
H	-0.848105	-3.464908	2.105370

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	1.447333
N1	C7	1.377553
N1	H2	1.009084
C3	C5	1.521713
C3	H18	1.091502
C3	H4	1.087128
C5	O16	1.318870
C5	O6	1.221639
C7	C8	1.537356
C7	O9	1.206709
C8	C12	1.524369
C8	N10	1.463801
C8	H11	1.094822
N10	C21	1.362739
N10	H13	1.004062
C12	S19	1.815423
C12	H15	1.086959
C12	H14	1.084500
O16	H17	0.968332
S19	H20	1.339229
C21	C23	1.529445
C21	O22	1.211109
C23	C26	1.534651
C23	H24	1.093737
C23	H25	1.089863
C26	C29	1.532000
C26	H28	1.093541
C26	H27	1.090630
C29	C34	1.529702
C29	N31	1.503423
C29	H30	1.092128
N31	H32	1.038709
N31	H38	1.020336
N31	H33	1.018644
C34	O36	1.305506
C34	O35	1.210301
O36	H37	0.993044

Total SCF energy

	Value	Units
Total Energy	-1406.22244545	Eh
Nuclear Repulsion	1969.51726959	Eh
Electronic Energy	-3375.73971504	Eh
One Electron Energy	-5821.99231235	Eh
Two Electron Energy	2446.25259731	Eh
Potential Energy	-2807.70186721	Eh
Kinetic Energy	1401.47942176	Eh
Virial Ratio	2.00338430
Dispersion correction	-0.086011091	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.03760	-2.90739	-0.86979
y	-10.06561	4.81800	-5.24761
z	2.92231	-2.02429	0.89802
μ [Debye]			13.71167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22244545	Eh
Final Single Point Energy	-1406.30879073
Nuclear Repulsion	1969.51726959	Eh
Zero point vibrational energy	0.31144678	Eh
Dispersion correction	-0.086011091	Eh


Total enthalpy	-1405.97577664	Eh
Final Gibbs free energy	-1406.04292167	Eh

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