/GSH GSH-H_ct_030_OptFreq

Title:	/GSH GSH-H_ct_030_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303103
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_030_OptFreq
N	-1.042396	-0.949642	-2.647162
H	-1.250397	0.017815	-2.467849
C	-0.469031	-1.272550	-3.932688
H	-0.689814	-2.302993	-4.203164
C	1.039045	-1.080398	-3.897220
O	1.582610	-0.349083	-3.090524
C	-0.670467	-1.728316	-1.591786
C	-0.865043	-1.136635	-0.187358
O	-0.148641	-2.815068	-1.745862
N	0.004864	0.024059	-0.023024
H	-0.568995	-1.923875	0.506918
C	-2.313398	-0.751819	0.090604
H	-0.421145	0.938952	0.021990
H	-2.656030	0.005464	-0.617193
H	-2.933030	-1.639263	-0.030366
O	1.680460	-1.770146	-4.818941
H	2.636576	-1.661009	-4.691573
H	-0.885182	-0.620623	-4.702236
S	-2.430331	-0.119037	1.787097
H	-3.754270	0.068021	1.782582
C	1.350556	0.028273	-0.023876
O	1.969883	1.096665	-0.038438
C	2.070136	-1.309891	0.030261
H	1.657312	-1.873370	0.870224
H	1.824527	-1.897648	-0.855707
C	3.580263	-1.170946	0.229250
H	3.977656	-2.106625	0.620516
H	3.783713	-0.399197	0.972559
C	4.391400	-0.844076	-1.031220
H	5.421593	-0.643877	-0.729972
N	3.863628	0.369892	-1.721625
H	3.193646	0.089043	-2.464528
H	3.292452	0.920949	-1.029475
C	4.447806	-1.975959	-2.053069
O	4.186138	-1.834841	-3.221357
O	4.848801	-3.110286	-1.497679
H	4.901871	-3.797657	-2.177415
H	4.599252	0.931755	-2.139541

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	1.444159
N1	C7	1.363262
N1	H2	1.005679
C3	C5	1.520682
C3	H18	1.091052
C3	H4	1.087987
C5	O16	1.317852
C5	O6	1.216981
C7	C8	1.536348
C7	O9	1.215348
C8	C12	1.524165
C8	N10	1.459779
C8	H11	1.090601
N10	C21	1.345699
N10	H13	1.010217
C12	S19	1.814435
C12	H14	1.091719
C12	H15	1.089098
O16	H17	0.970717
S19	H20	1.337096
C21	C23	1.520332
C21	O22	1.235006
C23	C26	1.529505
C23	H24	1.092461
C23	H25	1.091202
C26	C29	1.534136
C26	H28	1.090640
C26	H27	1.089268
C29	C34	1.525948
C29	N31	1.492957
C29	H30	1.091846
N31	H33	1.053080
N31	H32	1.039065
N31	H38	1.015621
C34	O36	1.325124
C34	O35	1.205521
O36	H37	0.968161

Total SCF energy

	Value	Units
Total Energy	-1406.25226300	Eh
Nuclear Repulsion	1927.26005795	Eh
Electronic Energy	-3333.51232096	Eh
One Electron Energy	-5738.18447360	Eh
Two Electron Energy	2404.67215264	Eh
Potential Energy	-2806.92840409	Eh
Kinetic Energy	1400.67614109	Eh
Virial Ratio	2.00398102
Dispersion correction	-0.083344129	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.20917	0.59509	1.80426
y	1.63853	-0.91914	0.71939
z	1.96994	-2.75406	-0.78412
μ [Debye]			5.32428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.252263	Eh
Final Single Point Energy	-1406.34148876
Nuclear Repulsion	1927.26005795	Eh
Zero point vibrational energy	0.31093574	Eh
Dispersion correction	-0.083344129	Eh


Total enthalpy	-1406.00666712	Eh
Final Gibbs free energy	-1406.07127264	Eh

Report data

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