/GSH GSH-H_tt_207_OptFreq

Title:	/GSH GSH-H_tt_207_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302275
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_tt_207_OptFreq
N	0.081619	2.975056	1.979213
H	-0.073950	3.616525	1.220000
C	0.597429	3.496970	3.220594
H	-0.023755	4.319185	3.579494
C	2.033116	3.981170	3.103529
O	2.736301	3.877840	2.130794
C	-0.112861	1.681434	1.745789
C	-0.637130	1.298482	0.351217
O	0.075656	0.798141	2.592775
N	0.031158	0.071364	-0.044213
H	-0.388902	2.086214	-0.361403
C	-2.150652	1.079111	0.382803
H	-0.482355	-0.791705	0.010250
H	-2.472969	0.621576	-0.552291
H	-2.407594	0.397693	1.196483
O	2.412732	4.550432	4.248682
H	3.326843	4.849364	4.156104
H	0.574289	2.707299	3.970156
S	-3.092193	2.593015	0.672762
H	-3.024181	3.060601	-0.579228
C	1.384688	0.054257	0.067600
O	2.011992	1.088952	0.206795
C	2.083985	-1.288206	0.098344
H	1.418558	-2.061955	0.493749
H	2.315550	-1.587489	-0.926501
C	3.398284	-1.200379	0.880199
H	4.084639	-0.537944	0.354853
H	3.853415	-2.192155	0.893735
C	3.320680	-0.683706	2.326620
H	4.103088	-1.181770	2.905272
N	2.022113	-1.000236	3.016651
H	1.229657	-0.383094	2.682591
H	1.774594	-1.982876	2.935161
C	3.514492	0.813821	2.599007
O	2.952414	1.314957	3.543071
O	4.368403	1.409838	1.799460
H	4.280396	2.371953	1.921941
H	2.111439	-0.749747	4.002329

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	1.442041
N1	C7	1.328822
N1	H2	1.006026
C3	C5	1.519655
C3	H4	1.091199
C3	H18	1.089017
C5	O16	1.333995
C5	O6	1.204724
C7	C8	1.538292
C7	O9	1.238196
C8	C12	1.529663
C8	N10	1.452168
C8	H11	1.090856
N10	C21	1.358248
N10	H13	1.005758
C12	S19	1.806234
C12	H15	1.091982
C12	H14	1.089783
O16	H17	0.966194
S19	H20	1.338186
C21	C23	1.513991
C21	O22	1.217982
C23	C26	1.531794
C23	H24	1.094452
C23	H25	1.092474
C26	C29	1.537890
C26	H28	1.091305
C26	H27	1.088987
C29	C34	1.534387
C29	N31	1.504198
C29	H30	1.093192
N31	H32	1.058512
N31	H38	1.020924
N31	H33	1.016606
C34	O36	1.312888
C34	O35	1.207612
O36	H37	0.973865

Total SCF energy

	Value	Units
Total Energy	-1406.24295303	Eh
Nuclear Repulsion	1957.59974822	Eh
Electronic Energy	-3363.84270126	Eh
One Electron Energy	-5799.99020518	Eh
Two Electron Energy	2436.14750392	Eh
Potential Energy	-2806.92436813	Eh
Kinetic Energy	1400.68141509	Eh
Virial Ratio	2.00397059
Dispersion correction	-0.083939787	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.26543	0.29646	0.56189
y	-12.51263	9.60965	-2.90297
z	-2.69601	3.02219	0.32618
μ [Debye]			7.56131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24295303	Eh
Final Single Point Energy	-1406.33295058
Nuclear Repulsion	1957.59974822	Eh
Zero point vibrational energy	0.31054816	Eh
Dispersion correction	-0.083939787	Eh


Total enthalpy	-1405.99745571	Eh
Final Gibbs free energy	-1406.06222094	Eh

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