/GSH GSH-H_ct_095_OptFreq

Title:	/GSH GSH-H_ct_095_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303038
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_095_OptFreq
N	-2.091913	-0.323250	-1.719526
H	-1.205731	0.003122	-2.064464
C	-3.288080	0.197162	-2.339751
H	-3.166548	0.217599	-3.422949
C	-3.675104	1.600387	-1.895698
O	-4.684911	2.143647	-2.236367
C	-2.142010	-0.745168	-0.428947
C	-0.775266	-0.982200	0.235454
O	-3.179543	-0.944067	0.166620
N	0.118137	0.123948	-0.085286
H	-0.372398	-1.894738	-0.208619
C	-0.940581	-1.205300	1.741001
H	-0.256998	1.062049	-0.041132
H	0.017322	-1.041907	2.236885
H	-1.655133	-0.496466	2.155855
O	-2.750222	2.182614	-1.096891
H	-3.093654	3.058876	-0.876262
H	-4.131442	-0.452216	-2.111451
S	-1.424144	-2.893057	2.158819
H	-2.666542	-2.811832	1.670651
C	1.475914	0.066019	-0.079796
O	2.173469	1.059542	-0.152430
C	2.104872	-1.326342	-0.003124
H	1.780183	-1.827130	0.912771
H	1.742041	-1.937181	-0.830760
C	3.622256	-1.184167	-0.039301
H	3.904691	-0.390188	0.656903
H	3.946413	-0.859408	-1.031788
C	4.371330	-2.458375	0.354116
H	4.072476	-2.804375	1.343566
N	5.852278	-2.161100	0.374503
H	6.222860	-2.499682	-0.530553
H	6.033208	-1.162668	0.479850
C	4.237460	-3.587362	-0.667393
O	5.127892	-3.836545	-1.440530
O	3.071963	-4.200650	-0.593199
H	3.026854	-4.898681	-1.264700
H	6.342196	-2.661772	1.115758

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	1.444411
N1	C7	1.358719
N1	H2	1.005395
C3	C5	1.521845
C3	H4	1.090186
C3	H18	1.088610
C5	O16	1.353694
C5	O6	1.196201
C7	C8	1.538051
C7	O9	1.212739
C8	C12	1.530939
C8	N10	1.457603
C8	H11	1.091892
N10	C21	1.359023
N10	H13	1.011291
C12	S19	1.804696
C12	H14	1.090952
C12	H15	1.088639
O16	H17	0.966674
S19	H20	1.337333
C21	C23	1.529750
C21	O22	1.216119
C23	C26	1.524459
C23	H24	1.093195
C23	H25	1.090758
C26	C29	1.529541
C26	H28	1.093424
C26	H27	1.093102
C29	C34	1.528402
C29	N31	1.510627
C29	H30	1.089973
N31	H32	1.034937
N31	H33	1.020147
N31	H38	1.019878
C34	O36	1.319094
C34	O35	1.205281
O36	H37	0.969637

Total SCF energy

	Value	Units
Total Energy	-1406.21221377	Eh
Nuclear Repulsion	1744.46337651	Eh
Electronic Energy	-3150.67559028	Eh
One Electron Energy	-5374.14921767	Eh
Two Electron Energy	2223.47362739	Eh
Potential Energy	-2806.82469449	Eh
Kinetic Energy	1400.61248072	Eh
Virial Ratio	2.00399806
Dispersion correction	-0.075664044	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	14.62744	-6.44033	8.18711
y	-2.42227	0.16145	-2.26082
z	2.32242	-1.85394	0.46848
μ [Debye]			21.62166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21221377	Eh
Final Single Point Energy	-1406.29301259
Nuclear Repulsion	1744.46337651	Eh
Zero point vibrational energy	0.30968077	Eh
Dispersion correction	-0.075664044	Eh


Total enthalpy	-1405.95760375	Eh
Final Gibbs free energy	-1406.02516067	Eh

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