/GSH GSH-H_cc_289_OptFreq

Title:	/GSH GSH-H_cc_289_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303218
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_289_OptFreq
N	-1.093717	-1.784628	2.268105
H	-1.018448	-2.540388	2.933454
C	-1.813028	-0.608497	2.689027
H	-1.588950	0.230423	2.027755
C	-1.374929	-0.176854	4.075460
O	-0.305191	-0.436229	4.584193
C	-0.807989	-2.172496	0.992213
C	-0.981937	-1.139090	-0.134463
O	-0.391763	-3.291033	0.765386
N	-0.031428	-0.032103	-0.015950
H	-1.970760	-0.691515	-0.015784
C	-0.959584	-1.819244	-1.502390
H	-0.383925	0.878681	-0.270815
H	-0.969722	-1.047884	-2.273267
H	-0.062044	-2.420048	-1.629704
O	-2.309052	0.542130	4.678750
H	-1.978022	0.828823	5.542103
H	-2.897130	-0.748365	2.698047
S	-2.420939	-2.839268	-1.792580
H	-2.033941	-3.871798	-1.036778
C	1.332992	-0.046260	0.018567
O	1.962148	0.991853	-0.105605
C	2.053432	-1.365122	0.238704
H	1.565914	-1.958966	1.006378
H	1.989149	-1.956925	-0.676550
C	3.527259	-1.156797	0.578433
H	4.044576	-0.718316	-0.277359
H	3.966168	-2.138811	0.783815
C	3.773867	-0.238725	1.783254
H	3.588953	0.796110	1.505433
N	5.204819	-0.395886	2.235296
H	5.159449	-1.046866	3.041867
H	5.802117	-0.773727	1.501549
C	2.953318	-0.623462	3.015173
O	3.457910	-1.254828	3.916297
O	1.722333	-0.201556	2.925624
H	1.128851	-0.478365	3.670002
H	5.605160	0.482763	2.561078

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	1.441481
N1	C7	1.363812
N1	H2	1.009717
C3	C5	1.516721
C3	H18	1.093125
C3	H4	1.091457
C5	O16	1.324191
C5	O6	1.212610
C7	C8	1.538696
C7	O9	1.214833
C8	C12	1.527853
C8	N10	1.463876
C8	H11	1.091870
N10	C21	1.364930
N10	H13	1.009325
C12	S19	1.805607
C12	H14	1.090573
C12	H15	1.087544
O16	H17	0.968066
S19	H20	1.336833
C21	C23	1.518845
C21	O22	1.220219
C23	C26	1.526755
C23	H25	1.091812
C23	H24	1.086116
C26	C29	1.534687
C26	H28	1.095068
C26	H27	1.091908
C29	C34	1.529362
C29	N31	1.508862
C29	H30	1.087318
N31	H32	1.037492
N31	H38	1.019034
N31	H33	1.018780
C34	O36	1.304357
C34	O35	1.210479
O36	H37	0.991435

Total SCF energy

	Value	Units
Total Energy	-1406.22404571	Eh
Nuclear Repulsion	1887.03774151	Eh
Electronic Energy	-3293.26178722	Eh
One Electron Energy	-5658.68854846	Eh
Two Electron Energy	2365.42676124	Eh
Potential Energy	-2806.85092136	Eh
Kinetic Energy	1400.62687565	Eh
Virial Ratio	2.00399619
Dispersion correction	-0.081082144	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.15648	-6.14704	4.00943
y	0.95723	0.62388	1.58111
z	-3.87800	5.40808	1.53008
μ [Debye]			11.62483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22404571	Eh
Final Single Point Energy	-1406.31058954
Nuclear Repulsion	1887.03774151	Eh
Zero point vibrational energy	0.31059486	Eh
Dispersion correction	-0.081082144	Eh


Total enthalpy	-1405.97591929	Eh
Final Gibbs free energy	-1406.04144767	Eh

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