/GSH GSH-H_tc_362_OptFreq

Title:	/GSH GSH-H_tc_362_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302493
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_362_OptFreq
N	-0.595059	1.370768	2.522248
H	-0.679504	2.043659	3.271234
C	-0.675920	-0.013564	2.924317
H	-0.802280	-0.659605	2.061868
C	-1.836342	-0.360882	3.847803
O	-1.870034	-1.373879	4.485961
C	-0.892796	1.960130	1.325740
C	-0.819476	1.208745	-0.016630
O	-1.178856	3.136092	1.262728
N	-0.021742	-0.007571	-0.059707
H	-0.337043	1.939103	-0.667091
C	-2.221465	0.942426	-0.566694
H	-0.519919	-0.885481	-0.079001
H	-2.803124	1.859043	-0.499580
H	-2.153923	0.664949	-1.619269
O	-2.812947	0.563774	3.843754
H	-3.500391	0.263260	4.454624
H	0.230874	-0.327939	3.445352
S	-3.095018	-0.422420	0.239495
H	-3.359581	0.209546	1.390300
C	1.307373	0.005841	-0.049968
O	1.937196	1.077053	-0.015352
C	2.011662	-1.337591	-0.050598
H	2.177444	-1.617148	0.995360
H	1.346521	-2.095590	-0.466748
C	3.336265	-1.366528	-0.826458
H	3.222651	-0.875432	-1.797278
H	3.581217	-2.409304	-1.030419
C	4.552041	-0.773579	-0.100341
H	4.623676	-1.181945	0.908502
N	4.468294	0.712095	-0.012470
H	4.940521	1.103378	-0.833697
H	3.415475	0.992438	0.009102
C	5.833645	-1.091430	-0.867771
O	6.433578	-0.253612	-1.486267
O	6.156363	-2.374691	-0.777352
H	6.957427	-2.540034	-1.296192
H	4.952036	1.073182	0.806288

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	1.443805
N1	C7	1.366611
N1	H2	1.010393
C3	C5	1.523166
C3	H18	1.092055
C3	H4	1.084967
C5	O16	1.344902
C5	O6	1.197724
C7	C8	1.540101
C7	O9	1.211894
C8	C12	1.529402
C8	N10	1.455218
C8	H11	1.090534
N10	C21	1.329218
N10	H13	1.009593
C12	S19	1.809928
C12	H15	1.090628
C12	H14	1.087666
O16	H17	0.967497
S19	H20	1.339301
C21	C23	1.516850
C21	O22	1.243129
C23	C26	1.535373
C23	H24	1.095292
C23	H25	1.090943
C26	C29	1.535235
C26	H27	1.093881
C26	H28	1.090405
C29	C34	1.527248
C29	N31	1.490625
C29	H30	1.090715
N31	H33	1.089718
N31	H32	1.024946
N31	H38	1.017229
C34	O36	1.326304
C34	O35	1.201830
O36	H37	0.968626

Total SCF energy

	Value	Units
Total Energy	-1406.23990761	Eh
Nuclear Repulsion	1798.46783693	Eh
Electronic Energy	-3204.70774454	Eh
One Electron Energy	-5480.48369560	Eh
Two Electron Energy	2275.77595106	Eh
Potential Energy	-2807.73003287	Eh
Kinetic Energy	1401.49012526	Eh
Virial Ratio	2.00338909
Dispersion correction	-0.078465514	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.89625	-2.89928	3.99697
y	-3.11219	1.66595	-1.44624
z	-4.35513	3.21978	-1.13535
μ [Debye]			11.18287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23990761	Eh
Final Single Point Energy	-1406.31837606
Nuclear Repulsion	1798.46783693	Eh
Zero point vibrational energy	0.30971432	Eh
Dispersion correction	-0.078465514	Eh


Total enthalpy	-1405.98618469	Eh
Final Gibbs free energy	-1406.05777526	Eh

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