/GSH GSH-H_cc_277_OptFreq

Title:	/GSH GSH-H_cc_277_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303230
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_277_OptFreq
N	-1.317119	-1.597685	2.331157
H	-1.223466	-2.244062	3.101665
C	-1.804148	-0.275026	2.658365
H	-1.238644	0.486899	2.120071
C	-1.593035	-0.011741	4.135081
O	-0.993119	-0.746992	4.888854
C	-0.775889	-2.005289	1.176552
C	-0.917470	-1.093156	-0.049663
O	-0.196412	-3.098157	1.110053
N	0.041272	-0.001700	0.008102
H	-1.896126	-0.615619	0.030128
C	-0.920309	-1.894198	-1.355159
H	-0.318121	0.920582	-0.182717
H	0.047150	-2.357795	-1.533734
H	-1.649913	-2.701161	-1.298978
O	-2.157003	1.123730	4.504256
H	-1.986040	1.275451	5.445069
H	-2.866349	-0.149442	2.434618
S	-1.251119	-0.846392	-2.789444
H	-2.581701	-0.804477	-2.653543
C	1.416653	-0.023930	0.001313
O	2.044060	1.009263	-0.008256
C	2.155912	-1.356851	-0.051533
H	1.491767	-2.215532	-0.063987
H	2.658884	-1.335439	-1.020670
C	3.234998	-1.475786	1.031612
H	3.617964	-0.479399	1.257775
H	4.079530	-2.053872	0.646885
C	2.808416	-2.115290	2.346827
H	3.680750	-2.216375	2.997165
N	2.268302	-3.511446	2.143678
H	1.312134	-3.469392	1.707844
H	2.890031	-4.060582	1.552591
C	1.755529	-1.337678	3.137149
O	1.454796	-0.202549	2.907637
O	1.237678	-2.099291	4.103631
H	0.509868	-1.605641	4.547436
H	2.162219	-3.980744	3.042596

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	1.446959
N1	C7	1.338725
N1	H2	1.010078
C3	C5	1.514786
C3	H18	1.092751
C3	H4	1.090910
C5	O16	1.320471
C5	O6	1.211886
C7	C8	1.534808
C7	O9	1.238780
C8	C12	1.531665
C8	N10	1.453891
C8	H11	1.091868
N10	C21	1.375577
N10	H13	1.008057
C12	S19	1.806794
C12	H15	1.089343
C12	H14	1.087561
O16	H17	0.968182
S19	H20	1.338161
C21	C23	1.525115
C21	O22	1.208809
C23	C26	1.533550
C23	H25	1.092092
C23	H24	1.085623
C26	C29	1.523394
C26	H28	1.093358
C26	H27	1.091146
C29	C34	1.529006
C29	N31	1.510710
C29	H30	1.092760
N31	H32	1.051654
N31	H38	1.019582
N31	H33	1.018568
C34	O36	1.335032
C34	O35	1.196509
O36	H37	0.985069

Total SCF energy

	Value	Units
Total Energy	-1406.22697368	Eh
Nuclear Repulsion	1957.26584459	Eh
Electronic Energy	-3363.49281827	Eh
One Electron Energy	-5797.72677141	Eh
Two Electron Energy	2434.23395314	Eh
Potential Energy	-2806.87592981	Eh
Kinetic Energy	1400.64895612	Eh
Virial Ratio	2.00398245
Dispersion correction	-0.085365102	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.40908	-4.06156	0.34752
y	-7.80903	5.12595	-2.68308
z	-2.65554	4.48191	1.82637
μ [Debye]			8.29707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22697368	Eh
Final Single Point Energy	-1406.3178264
Nuclear Repulsion	1957.26584459	Eh
Zero point vibrational energy	0.31132856	Eh
Dispersion correction	-0.085365102	Eh


Total enthalpy	-1405.98312562	Eh
Final Gibbs free energy	-1406.04763812	Eh

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