/GSH GSH-H_ct_277_OptFreq

Title:	/GSH GSH-H_ct_277_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302864
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_ct_277_OptFreq
N	-2.966751	-1.608998	-0.922335
H	-2.689099	-2.547534	-0.684090
C	-4.348822	-1.393082	-1.337823
H	-4.388579	-0.501982	-1.965439
C	-5.263629	-1.235793	-0.118983
O	-6.096993	-2.040708	0.177025
C	-2.209815	-0.597001	-0.469263
C	-0.867288	-0.971809	0.157159
O	-2.567323	0.575792	-0.488699
N	0.042245	0.121130	-0.111452
H	-0.496612	-1.896918	-0.286615
C	-1.071271	-1.177080	1.671669
H	-0.385737	1.033785	-0.201732
H	-0.097450	-1.305261	2.144657
H	-1.524202	-0.285733	2.104632
O	-5.025726	-0.148070	0.633513
H	-4.331976	0.401324	0.230700
H	-4.685673	-2.254099	-1.908161
S	-2.039043	-2.643611	2.099720
H	-3.250652	-2.075778	2.059566
C	1.392032	0.084538	-0.167231
O	2.068559	1.085339	-0.317120
C	2.063277	-1.288120	-0.051929
H	1.830092	-1.733430	0.919162
H	1.660788	-1.960716	-0.810382
C	3.567387	-1.099766	-0.217631
H	3.870928	-0.261543	0.414693
H	3.794822	-0.810244	-1.247197
C	4.404065	-2.320732	0.166469
H	4.204015	-2.635715	1.190577
N	5.864985	-1.952494	0.053061
H	6.176931	-2.298396	-0.870483
H	6.002007	-0.943408	0.116796
C	4.245345	-3.496623	-0.795603
O	5.077915	-3.735114	-1.633119
O	3.122830	-4.164484	-0.600018
H	3.063800	-4.889382	-1.241297
H	6.440367	-2.406097	0.762576

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	1.459236
N1	C7	1.342522
N1	H2	1.007324
C3	C5	1.532052
C3	H4	1.090661
C3	H18	1.086326
C5	O16	1.343871
C5	O6	1.195828
C7	C8	1.528157
C7	O9	1.226227
C8	C12	1.541910
C8	N10	1.447038
C8	H11	1.090946
N10	C21	1.351435
N10	H13	1.012056
C12	S19	1.808459
C12	H14	1.090172
C12	H15	1.089543
O16	H17	0.972307
S19	H20	1.338672
C21	C23	1.532336
C21	O22	1.217275
C23	C26	1.524887
C23	H24	1.093478
C23	H25	1.090703
C26	C29	1.529157
C26	H28	1.093415
C26	H27	1.092972
C29	C34	1.527578
C29	N31	1.510877
C29	H30	1.089969
N31	H32	1.034356
N31	H33	1.020339
N31	H38	1.019917
C34	O36	1.320732
C34	O35	1.204775
O36	H37	0.969639

Total SCF energy

	Value	Units
Total Energy	-1406.20995169	Eh
Nuclear Repulsion	1744.57186022	Eh
Electronic Energy	-3150.78181192	Eh
One Electron Energy	-5373.65711619	Eh
Two Electron Energy	2222.87530427	Eh
Potential Energy	-2806.81115779	Eh
Kinetic Energy	1400.60120610	Eh
Virial Ratio	2.00400453
Dispersion correction	-0.077022421	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	16.51504	-7.46955	9.04549
y	-0.57798	-1.64528	-2.22325
z	0.32575	-0.68386	-0.35810
μ [Debye]			23.69358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20995169	Eh
Final Single Point Energy	-1406.29243832
Nuclear Repulsion	1744.57186022	Eh
Zero point vibrational energy	0.31014743	Eh
Dispersion correction	-0.077022421	Eh


Total enthalpy	-1405.9566546	Eh
Final Gibbs free energy	-1406.02382126	Eh

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