/GSH GSH-H_ct_019_OptFreq

Title:	/GSH GSH-H_ct_019_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303114
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_ct_019_OptFreq
N	-1.055109	-2.650836	2.399677
H	-1.746790	-3.149222	1.854490
C	-0.526331	-3.214109	3.626221
H	-0.559499	-2.491726	4.439102
C	0.920689	-3.659345	3.466022
O	1.784769	-3.498984	4.281073
C	-0.451412	-1.583817	1.871701
C	-0.896127	-1.122373	0.466366
O	0.445678	-0.998470	2.478810
N	-0.042302	-0.037687	0.013395
H	-1.890739	-0.686473	0.584092
C	-1.013567	-2.250077	-0.579163
H	-0.435943	0.889340	0.076507
H	-1.042077	-1.790538	-1.565378
H	-0.150440	-2.914629	-0.551200
O	1.129296	-4.281829	2.284075
H	2.026127	-4.641774	2.304284
H	-1.125287	-4.083609	3.898652
S	-2.442548	-3.341272	-0.381454
H	-3.389420	-2.419684	-0.599194
C	1.316507	-0.007951	0.075314
O	1.907029	1.064873	0.137010
C	2.099672	-1.308659	-0.011394
H	1.571730	-2.139253	0.452038
H	2.183115	-1.539525	-1.077567
C	3.507792	-1.186260	0.572185
H	4.072430	-2.085088	0.326117
H	4.026235	-0.342719	0.112049
C	3.545102	-1.039437	2.094734
H	3.011436	-1.860942	2.577621
N	2.901996	0.230155	2.559391
H	2.832702	0.896911	1.775585
H	1.937093	0.030558	2.850969
C	4.959893	-1.024378	2.663753
O	5.352098	-0.155070	3.396755
O	5.663412	-2.080616	2.275490
H	6.539367	-2.040861	2.686101
H	3.470198	0.621373	3.317992

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	1.449584
N1	C7	1.334818
N1	H2	1.011949
C3	C5	1.522421
C3	H18	1.090411
C3	H4	1.087986
C5	O16	1.352036
C5	O6	1.198607
C7	C8	1.544561
C7	O9	1.231253
C8	C12	1.542284
C8	N10	1.452840
C8	H11	1.092301
N10	C21	1.360544
N10	H13	1.009116
C12	S19	1.808807
C12	H15	1.089679
C12	H14	1.088397
O16	H17	0.966579
S19	H20	1.339142
C21	C23	1.520759
C21	O22	1.226162
C23	C26	1.529166
C23	H25	1.094069
C23	H24	1.087832
C26	C29	1.530067
C26	H28	1.091819
C26	H27	1.089613
C29	C34	1.525006
C29	N31	1.497116
C29	H30	1.092177
N31	H32	1.031367
N31	H33	1.027567
N31	H38	1.025368
C34	O36	1.327150
C34	O35	1.202835
O36	H37	0.968235

Total SCF energy

	Value	Units
Total Energy	-1406.25507889	Eh
Nuclear Repulsion	1906.57751392	Eh
Electronic Energy	-3312.83259281	Eh
One Electron Energy	-5695.90884053	Eh
Two Electron Energy	2383.07624772	Eh
Potential Energy	-2807.75856787	Eh
Kinetic Energy	1401.50348898	Eh
Virial Ratio	2.00339035
Dispersion correction	-0.083586952	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16040	0.97587	-0.18453
y	1.05838	-1.12002	-0.06164
z	-4.67838	4.27551	-0.40287
μ [Debye]			1.13717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25507889	Eh
Final Single Point Energy	-1406.33846259
Nuclear Repulsion	1906.57751392	Eh
Zero point vibrational energy	0.31160187	Eh
Dispersion correction	-0.083586952	Eh


Total enthalpy	-1406.00527555	Eh
Final Gibbs free energy	-1406.07277052	Eh

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