/GSH GSH-H_cc_048_OptFreq

Title:	/GSH GSH-H_cc_048_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303457
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_048_OptFreq
N	-3.311073	-1.286519	-0.211690
H	-4.201395	-0.817875	-0.284339
C	-3.125476	-2.520329	-0.962630
H	-4.099473	-2.822910	-1.350950
C	-2.567188	-3.653772	-0.101050
O	-1.529941	-4.201133	-0.346410
C	-2.306392	-0.459551	0.200885
C	-0.896309	-1.052859	0.299752
O	-2.510966	0.684348	0.550501
N	0.003414	0.064868	0.104848
H	-0.737369	-1.794749	-0.481790
C	-0.775271	-1.767366	1.686854
H	-0.427126	0.975772	0.222604
H	-1.766824	-2.030014	2.050678
H	-0.240886	-2.710026	1.574041
O	-3.288900	-3.988247	0.979210
H	-4.076996	-3.439973	1.059431
H	-2.456113	-2.393529	-1.813419
S	0.109854	-0.864081	2.967068
H	-0.699965	0.200966	3.021745
C	1.331768	0.041859	0.084772
O	1.967371	1.113459	0.088395
C	2.057732	-1.283637	-0.007003
H	1.405789	-2.101963	0.286011
H	2.282032	-1.445029	-1.067215
C	3.334046	-1.342573	0.847725
H	3.572121	-2.388641	1.038276
H	3.147977	-0.880501	1.819523
C	4.592361	-0.721905	0.230104
H	5.444818	-0.940335	0.876274
N	4.478896	0.755739	0.066722
H	3.401373	1.010466	0.044440
H	4.926802	1.261185	0.825207
C	4.922147	-1.281795	-1.150145
O	5.113524	-0.580241	-2.107980
O	4.976968	-2.608590	-1.143433
H	5.223434	-2.918285	-2.027110
H	4.909458	1.018855	-0.824742

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	1.456243
N1	C7	1.365093
N1	H2	1.008751
C3	C5	1.529280
C3	H4	1.091338
C3	H18	1.089939
C5	O16	1.341530
C5	O6	1.198202
C7	C8	1.533011
C7	O9	1.213502
C8	C12	1.564999
C8	N10	1.448034
C8	H11	1.089252
N10	C21	1.328705
N10	H13	1.014385
C12	S19	1.799533
C12	H15	1.089450
C12	H14	1.088361
O16	H17	0.963398
S19	H20	1.339075
C21	C23	1.514063
C21	O22	1.245926
C23	C26	1.537209
C23	H25	1.095631
C23	H24	1.086529
C26	C29	1.532984
C26	H28	1.092027
C26	H27	1.089609
C29	C34	1.525557
C29	N31	1.490973
C29	H30	1.091756
N31	H32	1.107447
N31	H38	1.024364
N31	H33	1.015576
C34	O36	1.327944
C34	O35	1.202602
O36	H37	0.968267

Total SCF energy

	Value	Units
Total Energy	-1406.23033238	Eh
Nuclear Repulsion	1830.76975768	Eh
Electronic Energy	-3237.00009006	Eh
One Electron Energy	-5545.31414250	Eh
Two Electron Energy	2308.31405244	Eh
Potential Energy	-2806.85949019	Eh
Kinetic Energy	1400.62915782	Eh
Virial Ratio	2.00399904
Dispersion correction	-0.081831294	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.25241	-2.21583	2.03658
y	-0.13505	0.57394	0.43889
z	0.06433	-0.71833	-0.65400
μ [Debye]			5.55020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23033238	Eh
Final Single Point Energy	-1406.3164636
Nuclear Repulsion	1830.76975768	Eh
Zero point vibrational energy	0.30966485	Eh
Dispersion correction	-0.081831294	Eh


Total enthalpy	-1405.98358317	Eh
Final Gibbs free energy	-1406.04959548	Eh

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