/GSH GSH-H_cc_143_OptFreq

Title:	/GSH GSH-H_cc_143_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303363
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_143_OptFreq
N	-2.015161	-1.003357	-2.044930
H	-2.862684	-0.850496	-2.569018
C	-0.818462	-1.380735	-2.772616
H	-0.942329	-1.073339	-3.809692
C	-0.579518	-2.884041	-2.716324
O	0.173170	-3.420697	-1.939142
C	-2.166901	-0.893520	-0.698494
C	-0.921984	-1.127714	0.177895
O	-3.237089	-0.601935	-0.201918
N	-0.049261	0.023857	0.041805
H	-0.398325	-2.001288	-0.208634
C	-1.345727	-1.461909	1.615964
H	-0.471657	0.935856	0.140022
H	-2.122835	-2.224161	1.582527
H	-0.498773	-1.888118	2.156049
O	-1.326765	-3.544256	-3.600940
H	-1.167712	-4.492599	-3.494617
H	0.055450	-0.875604	-2.367759
S	-1.914176	-0.101274	2.664359
H	-2.843514	0.378086	1.830035
C	1.309596	0.069230	-0.026165
O	1.904810	1.130868	-0.058503
C	2.112554	-1.223102	-0.025060
H	1.604232	-2.052561	-0.516158
H	3.004127	-0.987665	-0.605090
C	2.536617	-1.673220	1.384331
H	3.403068	-2.330131	1.261742
H	1.759508	-2.279668	1.853914
C	2.915638	-0.530856	2.351466
H	3.369218	0.316342	1.838931
N	3.872509	-1.072789	3.385527
H	3.286207	-1.565785	4.078281
H	4.559929	-1.708274	2.983481
C	1.689074	-0.136719	3.185921
O	1.399824	-0.810045	4.149172
O	1.040436	0.888930	2.710044
H	0.109734	0.904299	3.031597
H	4.365026	-0.324802	3.874918

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	1.450527
N1	C7	1.359404
N1	H2	1.008132
C3	C5	1.523218
C3	H4	1.088743
C3	H18	1.087561
C5	O16	1.332969
C5	O6	1.207705
C7	C8	1.540365
C7	O9	1.215283
C8	C12	1.535997
C8	N10	1.451303
C8	H11	1.089383
N10	C21	1.361312
N10	H13	1.009855
C12	S19	1.809308
C12	H15	1.091181
C12	H14	1.089056
O16	H17	0.967449
S19	H20	1.337741
C21	C23	1.521468
C21	O22	1.217539
C23	C26	1.539097
C23	H24	1.089757
C23	H25	1.089389
C26	C29	1.544022
C26	H27	1.094211
C26	H28	1.091873
C29	C34	1.534965
C29	N31	1.509495
C29	H30	1.089115
N31	H32	1.032813
N31	H38	1.020569
N31	H33	1.018837
C34	O36	1.303513
C34	O35	1.210325
O36	H37	0.984804

Total SCF energy

	Value	Units
Total Energy	-1406.20223707	Eh
Nuclear Repulsion	1900.03896090	Eh
Electronic Energy	-3306.24119797	Eh
One Electron Energy	-5684.39308092	Eh
Two Electron Energy	2378.15188296	Eh
Potential Energy	-2806.82277046	Eh
Kinetic Energy	1400.62053340	Eh
Virial Ratio	2.00398516
Dispersion correction	-0.083767240	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.50384	-6.97382	4.53002
y	-4.84288	3.44667	-1.39622
z	1.37591	0.11547	1.49138
μ [Debye]			12.63114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20223707	Eh
Final Single Point Energy	-1406.29179149
Nuclear Repulsion	1900.0389609	Eh
Zero point vibrational energy	0.3109365	Eh
Dispersion correction	-0.083767240	Eh


Total enthalpy	-1405.95619513	Eh
Final Gibbs free energy	-1406.02183465	Eh

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