/GSH GSH-H_tc_237_OptFreq

Title:	/GSH GSH-H_tc_237_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302612
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_tc_237_OptFreq
N	0.306957	3.198092	-1.445274
H	0.622008	3.485382	-2.366721
C	0.752879	4.087691	-0.394032
H	-0.073608	4.592093	0.106818
C	1.632141	5.142531	-1.038040
O	1.913092	5.162643	-2.207195
C	-0.133816	1.947863	-1.396274
C	-0.737352	1.264424	-0.150191
O	-0.124827	1.255341	-2.431990
N	-0.002293	0.016899	0.033148
H	-1.730922	0.977742	-0.502589
C	-0.923997	2.017034	1.166169
H	-0.502347	-0.850104	-0.047703
H	-1.254140	1.297893	1.914733
H	0.007845	2.438357	1.533336
O	2.048470	6.032074	-0.137840
H	2.599938	6.687094	-0.587396
H	1.357934	3.556832	0.341346
S	-2.127765	3.360949	1.064066
H	-3.215438	2.592503	0.935155
C	1.351408	0.013713	0.004502
O	1.993979	1.051913	0.043131
C	2.022255	-1.332199	-0.195311
H	2.460090	-1.650193	0.752633
H	1.284478	-2.092746	-0.464963
C	3.142984	-1.241291	-1.244378
H	3.423924	-2.251208	-1.554545
H	4.025863	-0.787164	-0.798164
C	2.805152	-0.388899	-2.471874
H	2.756539	0.660102	-2.176425
N	1.482903	-0.720991	-3.091572
H	1.174517	-1.659401	-2.849822
H	0.746564	-0.007999	-2.810224
C	3.836277	-0.517752	-3.586374
O	3.526097	-0.773309	-4.721600
O	5.068417	-0.299134	-3.152671
H	5.682836	-0.364377	-3.898317
H	1.616593	-0.697555	-4.111292

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	1.447530
N1	C7	1.326557
N1	H2	1.015311
C3	C5	1.516752
C3	H18	1.090268
C3	H4	1.090116
C5	O16	1.332282
C5	O6	1.202606
C7	C8	1.544043
C7	O9	1.245943
C8	C12	1.527764
C8	N10	1.459535
C8	H11	1.092498
N10	C21	1.354008
N10	H13	1.004134
C12	S19	1.807094
C12	H14	1.089269
C12	H15	1.086579
O16	H17	0.967093
S19	H20	1.337969
C21	C23	1.517050
C21	O22	1.221576
C23	C26	1.537803
C23	H25	1.093370
C23	H24	1.091521
C26	C29	1.532139
C26	H27	1.093189
C26	H28	1.088491
C29	C34	1.523789
C29	N31	1.497549
C29	H30	1.090897
N31	H33	1.062878
N31	H38	1.028713
N31	H32	1.016936
C34	O36	1.324410
C34	O35	1.204267
O36	H37	0.968378

Total SCF energy

	Value	Units
Total Energy	-1406.23736393	Eh
Nuclear Repulsion	1858.85129488	Eh
Electronic Energy	-3265.08865882	Eh
One Electron Energy	-5601.73098317	Eh
Two Electron Energy	2336.64232436	Eh
Potential Energy	-2806.89699027	Eh
Kinetic Energy	1400.65962634	Eh
Virial Ratio	2.00398222
Dispersion correction	-0.081233858	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60017	1.07139	0.47122
y	-11.89584	8.80819	-3.08765
z	3.96005	-4.08437	-0.12432
μ [Debye]			7.94533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23736393	Eh
Final Single Point Energy	-1406.32331821
Nuclear Repulsion	1858.85129488	Eh
Zero point vibrational energy	0.31055393	Eh
Dispersion correction	-0.081233858	Eh


Total enthalpy	-1405.98912245	Eh
Final Gibbs free energy	-1406.05494003	Eh

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