/GSH GSH-H_ct_044_OptFreq

Title:	/GSH GSH-H_ct_044_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303089
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_044_OptFreq
N	-0.543605	-0.878717	2.924877
H	-1.066132	-0.021334	2.902657
C	0.191619	-1.220505	4.109915
H	-0.236865	-0.703745	4.971068
C	1.663222	-0.829374	3.999499
O	2.083898	-0.066359	3.163543
C	-0.275877	-1.539171	1.768918
C	-0.878074	-0.917937	0.501385
O	0.445023	-2.519524	1.744848
N	0.014925	0.149926	0.031295
H	-1.802514	-0.410547	0.781340
C	-1.250149	-1.967489	-0.540513
H	-0.341155	1.090935	0.111669
H	-1.641989	-1.463871	-1.424225
H	-0.400440	-2.570253	-0.846087
O	2.490627	-1.360139	4.895386
H	2.042954	-1.979081	5.483661
H	0.124048	-2.295696	4.290617
S	-2.563372	-3.049614	0.068960
H	-1.776186	-3.834704	0.812694
C	1.344571	0.137845	-0.203804
O	1.943511	1.219317	-0.270287
C	2.080818	-1.154572	-0.474227
H	1.422721	-2.012142	-0.401286
H	2.414899	-1.071836	-1.511362
C	3.286224	-1.452685	0.427429
H	3.747310	-2.361348	0.040155
H	2.945233	-1.683088	1.436108
C	4.409104	-0.420015	0.517466
H	5.246858	-0.874053	1.053000
N	3.999554	0.790024	1.296081
H	3.241515	1.251051	0.736848
H	3.584324	0.518048	2.198119
C	4.948380	-0.003036	-0.847317
O	4.947893	-0.719517	-1.802920
O	5.465298	1.236583	-0.813565
H	5.817397	1.448697	-1.689426
H	4.776776	1.432193	1.427472

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	1.435858
N1	C7	1.357983
N1	H2	1.004308
C3	C5	1.526693
C3	H18	1.092362
C3	H4	1.091890
C5	O16	1.330009
C5	O6	1.207470
C7	C8	1.534670
C7	O9	1.217115
C8	C12	1.524976
C8	N10	1.469273
C8	H11	1.091059
N10	C21	1.350324
N10	H13	1.009332
C12	S19	1.807486
C12	H14	1.090008
C12	H15	1.085682
O16	H17	0.964141
S19	H20	1.337598
C21	C23	1.511797
C21	O22	1.238035
C23	C26	1.534555
C23	H25	1.092751
C23	H24	1.083438
C26	C29	1.528193
C26	H27	1.090069
C26	H28	1.089401
C29	C34	1.525557
C29	N31	1.496050
C29	H30	1.093059
N31	H32	1.048766
N31	H33	1.029592
N31	H38	1.016720
C34	O36	1.343502
C34	O35	1.194371
O36	H37	0.967522

Total SCF energy

	Value	Units
Total Energy	-1406.24736740	Eh
Nuclear Repulsion	1913.87626246	Eh
Electronic Energy	-3320.12362986	Eh
One Electron Energy	-5711.31519136	Eh
Two Electron Energy	2391.19156150	Eh
Potential Energy	-2807.74322221	Eh
Kinetic Energy	1401.49585481	Eh
Virial Ratio	2.00339032
Dispersion correction	-0.082238023	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.44953	-0.35818	1.09135
y	-0.19550	1.62051	1.42501
z	2.50198	-0.22243	2.27955
μ [Debye]			7.37475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2473674	Eh
Final Single Point Energy	-1406.33141448
Nuclear Repulsion	1913.87626246	Eh
Zero point vibrational energy	0.31126148	Eh
Dispersion correction	-0.082238023	Eh


Total enthalpy	-1405.99670844	Eh
Final Gibbs free energy	-1406.06621573	Eh

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