/GSH GSH-H_ct_194_OptFreq

Title:	/GSH GSH-H_ct_194_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302942
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_194_OptFreq
N	-1.536814	-1.598350	-2.265991
H	-2.060486	-0.735176	-2.248044
C	-1.751149	-2.533814	-3.349622
H	-2.444833	-3.325514	-3.063814
C	-0.452674	-3.180117	-3.795664
O	0.568488	-2.551861	-4.015930
C	-0.927497	-2.030911	-1.142304
C	-0.899069	-1.110386	0.095662
O	-0.393498	-3.133132	-1.100850
N	-0.001573	0.022990	-0.042836
H	-0.547383	-1.769110	0.892255
C	-2.289959	-0.627899	0.519330
H	-0.397112	0.950829	0.006543
H	-2.986871	-1.463444	0.470829
H	-2.235212	-0.276642	1.548916
O	-0.572227	-4.479764	-3.971631
H	0.294683	-4.865311	-4.161852
H	-2.162064	-1.993448	-4.203702
S	-2.887615	0.732830	-0.537469
H	-4.159261	0.698092	-0.128396
C	1.369263	0.017252	-0.029829
O	1.999801	1.052327	-0.026466
C	2.073884	-1.325957	-0.138741
H	2.988359	-1.259959	0.450216
H	1.471537	-2.152171	0.226048
C	2.388468	-1.497847	-1.625508
H	3.025097	-0.661091	-1.929407
H	1.467419	-1.429497	-2.204547
C	3.104964	-2.788998	-2.029381
H	4.111600	-2.825231	-1.607303
N	3.215189	-2.774420	-3.527183
H	2.236117	-2.766677	-3.908771
H	3.711100	-1.944934	-3.848291
C	2.405227	-4.105820	-1.703128
O	2.014179	-4.855298	-2.563434
O	2.356753	-4.336621	-0.404549
H	1.857725	-5.151910	-0.249242
H	3.682118	-3.609379	-3.877619

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	1.447511
N1	C7	1.349462
N1	H2	1.009764
C3	C5	1.517464
C3	H18	1.091008
C3	H4	1.090721
C5	O16	1.316943
C5	O6	1.219014
C7	C8	1.542963
C7	O9	1.225465
C8	C12	1.531948
C8	N10	1.452316
C8	H11	1.091861
N10	C21	1.370910
N10	H13	1.009839
C12	S19	1.823623
C12	H15	1.089232
C12	H14	1.089116
O16	H17	0.967659
S19	H20	1.336275
C21	C23	1.520711
C21	O22	1.212011
C23	C26	1.529374
C23	H24	1.089720
C23	H25	1.085598
C26	C29	1.530866
C26	H27	1.094446
C26	H28	1.090087
C29	C34	1.526464
C29	N31	1.501923
C29	H30	1.092144
N31	H32	1.050834
N31	H38	1.018815
N31	H33	1.018374
C34	O36	1.319821
C34	O35	1.206135
O36	H37	0.968424

Total SCF energy

	Value	Units
Total Energy	-1406.23077243	Eh
Nuclear Repulsion	1952.60764902	Eh
Electronic Energy	-3358.83842145	Eh
One Electron Energy	-5789.19815944	Eh
Two Electron Energy	2430.35973799	Eh
Potential Energy	-2806.89268484	Eh
Kinetic Energy	1400.66191241	Eh
Virial Ratio	2.00397588
Dispersion correction	-0.084505063	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.33763	-1.14691	1.19073
y	0.00800	-1.73161	-1.72362
z	0.03648	-1.63003	-1.59355
μ [Debye]			6.69033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23077243	Eh
Final Single Point Energy	-1406.32222639
Nuclear Repulsion	1952.60764902	Eh
Zero point vibrational energy	0.31166304	Eh
Dispersion correction	-0.084505063	Eh


Total enthalpy	-1405.98591257	Eh
Final Gibbs free energy	-1406.05022734	Eh

Report data

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