/GSH GSH-H_tt_358_OptFreq

Title:	/GSH GSH-H_tt_358_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302137
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_358_OptFreq
N	-2.715595	0.138266	1.051396
H	-2.052356	0.082579	1.806443
C	-3.749333	-0.864924	1.007511
H	-4.122609	-1.075546	2.009655
C	-3.219271	-2.152133	0.391036
O	-2.081818	-2.315711	0.012676
C	-2.280748	0.669926	-0.123772
C	-0.833299	1.172159	-0.097980
O	-2.948190	0.666905	-1.137664
N	-0.029446	-0.041788	-0.014618
H	-0.666510	1.784685	0.794523
C	-0.527612	2.052537	-1.312404
H	-0.522520	-0.925760	-0.055019
H	-1.339957	2.764795	-1.445199
H	0.396695	2.599472	-1.145613
O	-4.163379	-3.085286	0.323153
H	-3.787351	-3.883733	-0.071386
H	-4.588686	-0.515686	0.406859
S	-0.288643	1.185060	-2.878846
H	-1.467867	0.552777	-2.913010
C	1.316120	-0.022998	-0.100759
O	1.971322	1.008130	-0.119773
C	1.970395	-1.392434	-0.222412
H	2.093706	-1.803698	0.781943
H	1.293441	-2.078866	-0.740572
C	3.343212	-1.331236	-0.894260
H	3.693186	-2.346048	-1.100657
H	4.072183	-0.880624	-0.223109
C	3.387663	-0.499332	-2.174153
H	3.274160	0.555549	-1.918617
N	2.244337	-0.818342	-3.102996
H	2.040429	-1.816860	-3.116696
H	1.373961	-0.294065	-2.843539
C	4.720526	-0.654401	-2.896182
O	5.760944	-0.785785	-2.331167
O	4.573790	-0.585260	-4.236916
H	5.448172	-0.635079	-4.648721
H	2.492896	-0.540772	-4.054757

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	1.441156
N1	C7	1.361166
N1	H2	1.006520
C3	C5	1.522470
C3	H4	1.089949
C3	H18	1.089616
C5	O16	1.329181
C5	O6	1.209840
C7	C8	1.532322
C7	O9	1.213864
C8	C12	1.530796
C8	N10	1.458354
C8	H11	1.095248
N10	C21	1.348451
N10	H13	1.012996
C12	S19	1.806478
C12	H14	1.088508
C12	H15	1.086877
O16	H17	0.966735
S19	H20	1.338476
C21	C23	1.522574
C21	O22	1.221833
C23	C26	1.529625
C23	H25	1.094507
C23	H24	1.092279
C26	C29	1.527143
C26	H27	1.093126
C26	H28	1.088528
C29	C34	1.523777
C29	N31	1.507220
C29	H30	1.091309
N31	H33	1.048684
N31	H38	1.022094
N31	H32	1.019218
C34	O36	1.350511
C34	O35	1.191207
O36	H37	0.967786

Total SCF energy

	Value	Units
Total Energy	-1406.23844856	Eh
Nuclear Repulsion	1852.37518682	Eh
Electronic Energy	-3258.61363538	Eh
One Electron Energy	-5588.92411562	Eh
Two Electron Energy	2330.31048024	Eh
Potential Energy	-2806.89343015	Eh
Kinetic Energy	1400.65498159	Eh
Virial Ratio	2.00398633
Dispersion correction	-0.081430994	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.21516	-1.35273	0.86242
y	-2.62866	0.79364	-1.83502
z	1.15822	-2.21676	-1.05853
μ [Debye]			5.81375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23844856	Eh
Nuclear Repulsion	1852.37518682	Eh
Zero point vibrational energy	0.31073698	Eh
Dispersion correction	-0.081430994	Eh

Report data

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