/GSH GSH-H_cc_185_OptFreq

Title:	/GSH GSH-H_cc_185_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303322
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_185_OptFreq
N	-2.432241	-1.678894	-1.669470
H	-3.247806	-1.583819	-2.254572
C	-1.377584	-2.570102	-2.103679
H	-1.570432	-2.848939	-3.139328
C	-1.324990	-3.847807	-1.273898
O	-0.463248	-4.103003	-0.452797
C	-2.371870	-0.787263	-0.635165
C	-1.148822	-0.861394	0.292942
O	-3.242008	0.029053	-0.436621
N	-0.213005	0.184969	-0.067929
H	-0.655075	-1.819618	0.184996
C	-1.641661	-0.739310	1.734847
H	-0.559994	1.133715	-0.018637
H	-2.123541	0.224157	1.886697
H	-2.365928	-1.525704	1.943398
O	-2.339973	-4.654234	-1.529421
H	-2.285412	-5.439636	-0.966445
H	-0.403085	-2.086942	-2.066259
S	-0.223055	-0.909308	2.859392
H	-0.898960	-1.311881	3.940753
C	1.143184	0.110848	-0.267319
O	1.817366	1.111350	-0.363078
C	1.799229	-1.258215	-0.374638
H	1.074051	-2.061420	-0.480068
H	2.384588	-1.240109	-1.294768
C	2.732169	-1.510950	0.823701
H	2.397481	-0.956871	1.703086
H	3.736095	-1.155170	0.602720
C	2.808018	-2.993828	1.173358
H	3.121673	-3.580476	0.306328
N	1.469416	-3.514094	1.609624
H	1.631717	-4.259064	2.296096
H	0.926436	-2.768401	2.089640
C	3.762411	-3.316415	2.320179
O	3.423564	-3.979745	3.266389
O	4.966941	-2.806928	2.121155
H	5.544522	-3.054275	2.858281
H	0.894362	-3.853578	0.828445

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	1.447443
N1	C7	1.366908
N1	H2	1.008231
C3	C5	1.524412
C3	H4	1.089729
C3	H18	1.088344
C5	O16	1.321290
C5	O6	1.217346
C7	C8	1.537116
C7	O9	1.209517
C8	C12	1.528687
C8	N10	1.449433
C8	H11	1.083343
N10	C21	1.372771
N10	H13	1.011410
C12	S19	1.818225
C12	H15	1.089253
C12	H14	1.087904
O16	H17	0.967871
S19	H20	1.337256
C21	C23	1.521922
C21	O22	1.210246
C23	C26	1.539568
C23	H25	1.090693
C23	H24	1.087261
C26	C29	1.525431
C26	H27	1.091942
C26	H28	1.087786
C29	C34	1.526475
C29	N31	1.500953
C29	H30	1.092830
N31	H33	1.039856
N31	H38	1.027705
N31	H32	1.025946
C34	O36	1.322906
C34	O35	1.204216
O36	H37	0.968574

Total SCF energy

	Value	Units
Total Energy	-1406.21851886	Eh
Nuclear Repulsion	1793.43100869	Eh
Electronic Energy	-3199.64952755	Eh
One Electron Energy	-5469.96593824	Eh
Two Electron Energy	2270.31641069	Eh
Potential Energy	-2807.69308045	Eh
Kinetic Energy	1401.47456159	Eh
Virial Ratio	2.00338498
Dispersion correction	-0.082347027	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.51190	-0.86339	0.64851
y	-4.03641	0.48170	-3.55471
z	-0.96776	1.18281	0.21505
μ [Debye]			9.20073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21851886	Eh
Final Single Point Energy	-1406.31150611
Nuclear Repulsion	1793.43100869	Eh
Zero point vibrational energy	0.3113757	Eh
Dispersion correction	-0.082347027	Eh


Total enthalpy	-1405.96552604	Eh
Final Gibbs free energy	-1406.035645	Eh

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