/GSH GSH-H_cc_064_OptFreq

Title:	/GSH GSH-H_cc_064_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303441
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_064_OptFreq
N	-1.547457	-1.596721	-2.793712
H	-1.323760	-1.582739	-3.781767
C	-2.590499	-2.526931	-2.422624
H	-2.369503	-3.045305	-1.488671
C	-2.717261	-3.560175	-3.530193
O	-2.094523	-3.518498	-4.555409
C	-0.797474	-0.807448	-2.017712
C	-1.046590	-0.815500	-0.494835
O	0.085950	-0.102335	-2.505404
N	-0.010399	-0.083677	0.195720
H	-1.059402	-1.853554	-0.153085
C	-2.401765	-0.195036	-0.133502
H	-0.226350	0.888575	0.379657
H	-3.213569	-0.801857	-0.524739
H	-2.482973	-0.172154	0.952123
O	-3.618239	-4.489417	-3.212284
H	-3.694954	-5.109878	-3.950620
H	-3.564150	-2.040662	-2.316619
S	-2.500698	1.494859	-0.797152
H	-3.458812	1.921936	0.031193
C	1.319574	-0.332915	0.148324
O	2.128883	0.545305	0.430711
C	1.823114	-1.714208	-0.231421
H	2.536514	-1.971206	0.553664
H	1.034823	-2.466232	-0.212528
C	2.535589	-1.783621	-1.595860
H	1.812008	-1.867354	-2.407930
H	3.139198	-2.690206	-1.614832
C	3.472226	-0.613216	-1.900593
H	4.123940	-0.417779	-1.047255
N	2.725133	0.653052	-2.192680
H	3.176269	1.114782	-2.989729
H	1.731114	0.453912	-2.421473
C	4.357476	-0.860285	-3.119133
O	4.430498	-0.080629	-4.032947
O	5.035290	-1.996633	-3.023040
H	5.605264	-2.087948	-3.800317
H	2.713649	1.238005	-1.353628

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	1.446006
N1	C7	1.337012
N1	H2	1.013158
C3	C5	1.519990
C3	H18	1.093477
C3	H4	1.090788
C5	O16	1.332786
C5	O6	1.200253
C7	C8	1.543139
C7	O9	1.231043
C8	C12	1.533635
C8	N10	1.444342
C8	H11	1.092938
N10	C21	1.353955
N10	H13	1.012789
C12	S19	1.818231
C12	H15	1.088899
C12	H14	1.086427
O16	H17	0.967469
S19	H20	1.336612
C21	C23	1.518463
C21	O22	1.227189
C23	C26	1.540822
C23	H24	1.091488
C23	H25	1.089633
C26	C29	1.529706
C26	H27	1.090889
C26	H28	1.089312
C29	C34	1.526286
C29	N31	1.498965
C29	H30	1.091381
N31	H33	1.039267
N31	H32	1.025673
N31	H38	1.022893
C34	O36	1.326632
C34	O35	1.203433
O36	H37	0.968178

Total SCF energy

	Value	Units
Total Energy	-1406.24492536	Eh
Nuclear Repulsion	1823.63633435	Eh
Electronic Energy	-3229.88125971	Eh
One Electron Energy	-5531.06365219	Eh
Two Electron Energy	2301.18239249	Eh
Potential Energy	-2806.91316352	Eh
Kinetic Energy	1400.66823816	Eh
Virial Ratio	2.00398145
Dispersion correction	-0.081163640	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23378	0.52189	0.28810
y	-2.90693	1.83839	-1.06854
z	6.74783	-6.23037	0.51747
μ [Debye]			3.10532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24492536	Eh
Final Single Point Energy	-1406.33171441
Nuclear Repulsion	1823.63633435	Eh
Zero point vibrational energy	0.31120722	Eh
Dispersion correction	-0.081163640	Eh


Total enthalpy	-1405.99540532	Eh
Final Gibbs free energy	-1406.0611456	Eh

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