/GSH GSH-H_cc_183_OptFreq

Title:	/GSH GSH-H_cc_183_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303324
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_183_OptFreq
N	-1.159430	-1.463845	-2.559984
H	-1.033222	-2.106637	-3.326285
C	-1.678520	-0.161926	-2.877010
H	-1.372148	0.580835	-2.144083
C	-3.194326	-0.132277	-3.009647
O	-3.920087	-1.077385	-2.876997
C	-0.738796	-1.971020	-1.376384
C	-0.908250	-1.168731	-0.070585
O	-0.190394	-3.057193	-1.319718
N	-0.032644	0.009724	-0.040278
H	-0.586885	-1.867592	0.699943
C	-2.341120	-0.758887	0.270176
H	-0.458641	0.925234	-0.003889
H	-2.336049	-0.301542	1.261550
H	-2.741532	-0.018096	-0.420639
O	-3.611866	1.108496	-3.301060
H	-4.573840	1.087198	-3.398570
H	-1.252961	0.176673	-3.823781
S	-3.453204	-2.173395	0.380971
H	-3.650332	-2.316628	-0.935648
C	1.299323	0.015795	-0.026096
O	1.925372	1.095498	-0.016380
C	2.075978	-1.282690	-0.021548
H	2.778151	-1.199524	0.812401
H	1.446313	-2.148078	0.167130
C	2.829288	-1.547513	-1.339614
H	2.130067	-1.915194	-2.089916
H	3.545027	-2.351336	-1.159417
C	3.561641	-0.357140	-1.955630
H	4.320972	-0.711889	-2.656495
N	4.246039	0.473587	-0.909931
H	3.427156	0.862348	-0.316481
H	4.884868	-0.082112	-0.346102
C	2.638804	0.568869	-2.754420
O	1.562679	0.254693	-3.169144
O	3.232389	1.751997	-2.966685
H	2.645762	2.314980	-3.490763
H	4.756059	1.248246	-1.331189

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	1.436994
N1	C7	1.354647
N1	H2	1.008131
C3	C5	1.521887
C3	H18	1.091845
C3	H4	1.087538
C5	O16	1.341186
C5	O6	1.198980
C7	C8	1.541912
C7	O9	1.218084
C8	C12	1.528793
C8	N10	1.468455
C8	H11	1.088759
N10	C21	1.332056
N10	H13	1.010424
C12	S19	1.802731
C12	H14	1.091793
C12	H15	1.089186
O16	H17	0.967138
S19	H20	1.338977
C21	C23	1.513036
C21	O22	1.248115
C23	C26	1.541073
C23	H24	1.093359
C23	H25	1.086726
C26	C29	1.527352
C26	H28	1.091277
C26	H27	1.089519
C29	C34	1.532053
C29	N31	1.500665
C29	H30	1.092539
N31	H32	1.083461
N31	H38	1.018663
N31	H33	1.017255
C34	O36	1.340594
C34	O35	1.195302
O36	H37	0.967336

Total SCF energy

	Value	Units
Total Energy	-1406.22518116	Eh
Nuclear Repulsion	1900.58522350	Eh
Electronic Energy	-3306.81040466	Eh
One Electron Energy	-5685.43660814	Eh
Two Electron Energy	2378.62620347	Eh
Potential Energy	-2806.85528891	Eh
Kinetic Energy	1400.63010775	Eh
Virial Ratio	2.00399468
Dispersion correction	-0.083839169	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.90917	-7.93426	4.97490
y	2.16582	0.24623	2.41205
z	2.64958	-2.86302	-0.21344
μ [Debye]			14.06356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22518116	Eh
Final Single Point Energy	-1406.31357208
Nuclear Repulsion	1900.5852235	Eh
Zero point vibrational energy	0.31047844	Eh
Dispersion correction	-0.083839169	Eh


Total enthalpy	-1405.97978492	Eh
Final Gibbs free energy	-1406.04539428	Eh

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