/GSH GSH-H_tt_131_OptFreq

Title:	/GSH GSH-H_tt_131_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302349
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_131_OptFreq
N	-0.136894	3.109670	-1.856440
H	-0.636136	3.693253	-1.196541
C	0.655012	3.760936	-2.888396
H	0.154555	4.687053	-3.172679
C	0.847722	2.918789	-4.141836
O	1.919700	2.497402	-4.503082
C	-0.103687	1.791617	-1.647757
C	-0.719542	1.239482	-0.339287
O	0.400359	1.005853	-2.449599
N	0.020231	0.031068	0.000341
H	-1.739149	0.925086	-0.579196
C	-0.759727	2.208099	0.848770
H	-0.451727	-0.850634	-0.100639
H	-0.955084	1.625674	1.746840
H	0.201294	2.706738	0.955787
O	-0.286090	2.767944	-4.821983
H	-0.103090	2.236814	-5.608782
H	1.649240	3.999940	-2.507667
S	-2.094649	3.421560	0.619684
H	-1.721858	4.250313	1.600584
C	1.369126	0.032256	-0.022557
O	2.011549	1.083752	-0.025488
C	2.053513	-1.308225	-0.160988
H	2.968893	-1.287190	0.432289
H	1.420823	-2.107604	0.227955
C	2.366312	-1.611901	-1.638188
H	1.464220	-1.506801	-2.246112
H	2.681201	-2.651501	-1.721076
C	3.491284	-0.788258	-2.264316
H	4.370991	-0.798489	-1.614028
N	3.123559	0.648857	-2.455032
H	2.186840	0.760534	-2.875751
H	3.031720	1.090819	-1.524585
C	3.938026	-1.396996	-3.595960
O	3.863744	-2.560460	-3.851373
O	4.463060	-0.462323	-4.405527
H	4.766040	-0.888125	-5.219696
H	3.791857	1.138371	-3.048291

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	1.454715
N1	C7	1.334884
N1	H2	1.012560
C3	C5	1.522321
C3	H18	1.091131
C3	H4	1.090398
C5	O16	1.330746
C5	O6	1.207146
C7	C8	1.547974
C7	O9	1.230625
C8	C12	1.533399
C8	N10	1.457009
C8	H11	1.093618
N10	C21	1.349090
N10	H13	1.005157
C12	S19	1.818512
C12	H14	1.088078
C12	H15	1.087959
O16	H17	0.966768
S19	H20	1.337150
C21	C23	1.511436
C21	O22	1.232217
C23	C26	1.540189
C23	H25	1.091137
C23	H24	1.091027
C26	C29	1.528393
C26	H27	1.092880
C26	H28	1.089401
C29	C34	1.530822
C29	N31	1.495625
C29	H30	1.094013
N31	H33	1.034165
N31	H32	1.032918
N31	H38	1.018922
C34	O36	1.343381
C34	O35	1.193483
O36	H37	0.967458

Total SCF energy

	Value	Units
Total Energy	-1406.24845139	Eh
Nuclear Repulsion	1902.64673550	Eh
Electronic Energy	-3308.89518688	Eh
One Electron Energy	-5689.23156963	Eh
Two Electron Energy	2380.33638275	Eh
Potential Energy	-2806.91765034	Eh
Kinetic Energy	1400.66919895	Eh
Virial Ratio	2.00398328
Dispersion correction	-0.082727110	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.43911	-1.72568	0.71343
y	-2.27910	2.11395	-0.16515
z	6.67059	-6.15336	0.51723
μ [Debye]			2.27881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24845139	Eh
Final Single Point Energy	-1406.33643828
Nuclear Repulsion	1902.6467355	Eh
Zero point vibrational energy	0.31124179	Eh
Dispersion correction	-0.082727110	Eh


Total enthalpy	-1406.00118401	Eh
Final Gibbs free energy	-1406.06633615	Eh

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