/GSH GSH-H_cc_084_OptFreq

Title:	/GSH GSH-H_cc_084_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303421
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_084_OptFreq
N	-1.013798	-2.314719	1.868380
H	-0.776060	-3.142532	2.394984
C	-1.358687	-1.130126	2.615435
H	-1.962843	-0.444835	2.025694
C	-0.129120	-0.396467	3.133264
O	0.982310	-0.860829	3.164725
C	-0.702583	-2.388796	0.561117
C	-0.944887	-1.127025	-0.300668
O	-0.223600	-3.417726	0.085245
N	-0.025678	-0.032074	0.030826
H	-1.941556	-0.764560	-0.042333
C	-0.976318	-1.488113	-1.785821
H	-0.395631	0.901123	-0.072786
H	-1.082152	-0.579327	-2.375293
H	-0.052843	-1.974591	-2.092939
O	-0.451808	0.817563	3.574537
H	0.344587	1.248611	3.914542
H	-1.965731	-1.412392	3.478061
S	-2.326680	-2.632915	-2.167170
H	-3.221856	-1.703324	-2.518920
C	1.355663	-0.063739	0.066371
O	2.026197	0.939468	0.110281
C	1.898472	-1.465815	0.144971
H	1.442168	-1.862357	1.051816
H	1.488944	-2.020776	-0.695918
C	3.390278	-1.706914	0.249068
H	3.873892	-0.966395	0.884631
H	3.884331	-1.675889	-0.723333
C	3.567522	-3.086022	0.899751
H	4.595153	-3.444466	0.817433
N	2.677034	-4.124160	0.251607
H	1.673274	-3.848231	0.261697
H	2.952154	-4.301624	-0.713153
C	3.154192	-3.101751	2.372418
O	2.341637	-3.882093	2.797265
O	3.796565	-2.182941	3.068544
H	3.447685	-2.167053	3.971612
H	2.724031	-4.994125	0.784834

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	1.442325
N1	C7	1.345838
N1	H2	1.009508
C3	C5	1.522576
C3	H18	1.091925
C3	H4	1.087393
C5	O16	1.331435
C5	O6	1.204948
C7	C8	1.547078
C7	O9	1.230681
C8	C12	1.528742
C8	N10	1.467566
C8	H11	1.091543
N10	C21	1.382161
N10	H13	1.009186
C12	S19	1.810932
C12	H14	1.088380
C12	H15	1.088020
O16	H17	0.967290
S19	H20	1.337613
C21	C23	1.505535
C21	O22	1.207464
C23	C26	1.514744
C23	H24	1.089875
C23	H25	1.087561
C26	C29	1.535169
C26	H28	1.091153
C26	H27	1.089124
C29	C34	1.529653
C29	N31	1.513536
C29	H30	1.091459
N31	H32	1.041044
N31	H38	1.021459
N31	H33	1.018797
C34	O36	1.319639
C34	O35	1.204024
O36	H37	0.968247

Total SCF energy

	Value	Units
Total Energy	-1406.21694174	Eh
Nuclear Repulsion	1956.16503123	Eh
Electronic Energy	-3362.38197297	Eh
One Electron Energy	-5795.92610097	Eh
Two Electron Energy	2433.54412800	Eh
Potential Energy	-2806.86773889	Eh
Kinetic Energy	1400.65079715	Eh
Virial Ratio	2.00397397
Dispersion correction	-0.085229855	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.73657	-1.27062	1.46594
y	-1.61890	0.14463	-1.47427
z	-4.95909	5.23712	0.27803
μ [Debye]			5.33158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21694174	Eh
Final Single Point Energy	-1406.30787391
Nuclear Repulsion	1956.16503123	Eh
Zero point vibrational energy	0.31138104	Eh
Dispersion correction	-0.085229855	Eh


Total enthalpy	-1405.97224958	Eh
Final Gibbs free energy	-1406.03748124	Eh

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