/GSH GSH-H_cc_041_OptFreq

Title:	/GSH GSH-H_cc_041_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303464
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_041_OptFreq
N	-0.760523	-3.129093	0.014892
H	-0.584467	-4.092062	0.263077
C	-1.215959	-2.853359	-1.336193
H	-1.031893	-1.815318	-1.596258
C	-2.690873	-3.162819	-1.554141
O	-3.455755	-2.420865	-2.103431
C	-0.512484	-2.249751	0.998894
C	-0.867670	-0.763581	0.846058
O	-0.013949	-2.618677	2.062077
N	0.008416	0.007181	-0.048901
H	-0.736870	-0.388908	1.866200
C	-2.338776	-0.506590	0.496395
H	-0.338392	0.962449	-0.098605
H	-2.589998	-0.780399	-0.523121
H	-2.962949	-1.097109	1.167710
O	-3.009941	-4.370695	-1.071578
H	-3.946533	-4.535089	-1.249668
H	-0.642818	-3.473673	-2.029457
S	-2.762172	1.241998	0.739219
H	-2.903569	1.562370	-0.550996
C	1.375821	0.003859	0.019394
O	2.004713	1.058384	0.045728
C	2.135255	-1.306403	0.021998
H	1.505433	-2.138790	-0.273311
H	2.893600	-1.190134	-0.752686
C	2.811758	-1.602428	1.382128
H	3.900035	-1.568792	1.291291
H	2.566014	-2.619200	1.681201
C	2.395795	-0.668938	2.522656
H	1.350226	-0.376740	2.442511
N	3.202914	0.593089	2.472216
H	4.177342	0.379599	2.693453
H	3.095808	1.008751	1.527079
C	2.623105	-1.304573	3.894073
O	3.519172	-0.921419	4.596356
O	1.790112	-2.276427	4.210806
H	1.101081	-2.421785	3.532184
H	2.890186	1.259557	3.178262

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	1.452199
N1	C7	1.342768
N1	H2	1.009901
C3	C5	1.522707
C3	H18	1.092655
C3	H4	1.085838
C5	O16	1.339267
C5	O6	1.198858
C7	C8	1.535649
C7	O9	1.230854
C8	C12	1.533774
C8	N10	1.470562
C8	H11	1.094613
N10	C21	1.369113
N10	H13	1.017489
C12	S19	1.815430
C12	H15	1.090398
C12	H14	1.085125
O16	H17	0.967443
S19	H20	1.336894
C21	C23	1.514442
C21	O22	1.228097
C23	C26	1.547657
C23	H25	1.090294
C23	H24	1.084782
C26	C29	1.531415
C26	H27	1.092579
C26	H28	1.087961
C29	C34	1.528557
C29	N31	1.498899
C29	H30	1.088585
N31	H33	1.038042
N31	H32	1.021780
N31	H38	1.020039
C34	O36	1.318597
C34	O35	1.201226
O36	H37	0.977968

Total SCF energy

	Value	Units
Total Energy	-1406.20685649	Eh
Nuclear Repulsion	1879.89215688	Eh
Electronic Energy	-3286.09901337	Eh
One Electron Energy	-5641.68950909	Eh
Two Electron Energy	2355.59049572	Eh
Potential Energy	-2806.83614832	Eh
Kinetic Energy	1400.62929183	Eh
Virial Ratio	2.00398218
Dispersion correction	-0.083530040	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.73345	-4.99383	1.73961
y	0.40486	-0.16597	0.23889
z	-3.61264	2.93034	-0.68230
μ [Debye]			4.78835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20685649	Eh
Final Single Point Energy	-1406.29657157
Nuclear Repulsion	1879.89215688	Eh
Zero point vibrational energy	0.31173661	Eh
Dispersion correction	-0.083530040	Eh


Total enthalpy	-1405.95981833	Eh
Final Gibbs free energy	-1406.02565555	Eh

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