/GSH GSH-H_tc_092_OptFreq

Title:	/GSH GSH-H_tc_092_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302751
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_092_OptFreq
N	-0.611396	1.856302	2.263540
H	-0.482179	2.627492	2.900001
C	-1.067225	0.617460	2.827804
H	-1.747919	0.811751	3.659616
C	0.036412	-0.290553	3.342947
O	1.217109	-0.163780	3.139986
C	-0.561893	2.255879	0.955894
C	-0.737722	1.223411	-0.168197
O	-0.403496	3.417858	0.660733
N	0.002199	-0.015476	0.043532
H	-0.321770	1.731073	-1.040140
C	-2.225479	0.956412	-0.422631
H	-0.475619	-0.871938	-0.199530
H	-2.743431	0.631429	0.480422
H	-2.689129	1.890374	-0.734978
O	-0.487619	-1.293525	4.055469
H	0.230446	-1.847280	4.389188
H	-1.639312	0.030678	2.111239
S	-2.545919	-0.348750	-1.632019
H	-1.990953	0.264357	-2.685382
C	1.340850	0.003125	0.035250
O	1.959871	1.074964	0.027883
C	2.078466	-1.320479	-0.037088
H	1.377433	-2.153724	-0.090572
H	2.600423	-1.300588	-0.998720
C	3.081401	-1.611946	1.099540
H	3.764413	-2.390102	0.748644
H	2.555019	-2.018279	1.960323
C	3.883339	-0.421829	1.634137
H	3.224992	0.206464	2.235690
N	4.404324	0.447672	0.540200
H	4.927542	-0.084102	-0.152667
H	3.524140	0.888208	0.123496
C	5.071482	-0.838718	2.484369
O	6.184020	-0.429006	2.284151
O	4.721358	-1.678548	3.453546
H	5.508467	-1.892994	3.974991
H	5.044634	1.145057	0.919027

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	1.435585
N1	C7	1.368229
N1	H2	1.008223
C3	C5	1.519169
C3	H4	1.092247
C3	H18	1.088606
C5	O16	1.337254
C5	O6	1.204703
C7	C8	1.536388
C7	O9	1.209299
C8	C12	1.532790
C8	N10	1.458476
C8	H11	1.091339
N10	C21	1.338806
N10	H13	1.010404
C12	S19	1.807968
C12	H14	1.090593
C12	H15	1.088493
O16	H17	0.966245
S19	H20	1.339202
C21	C23	1.516983
C21	O22	1.237772
C23	C26	1.543617
C23	H25	1.094336
C23	H24	1.090232
C26	C29	1.531430
C26	H27	1.093234
C26	H28	1.087719
C29	C34	1.519334
C29	N31	1.491360
C29	H30	1.090889
N31	H33	1.068849
N31	H38	1.019732
N31	H32	1.018138
C34	O36	1.329363
C34	O35	1.202369
O36	H37	0.968211

Total SCF energy

	Value	Units
Total Energy	-1406.23914224	Eh
Nuclear Repulsion	1870.91117517	Eh
Electronic Energy	-3277.15031741	Eh
One Electron Energy	-5625.77943010	Eh
Two Electron Energy	2348.62911269	Eh
Potential Energy	-2806.88885118	Eh
Kinetic Energy	1400.64970894	Eh
Virial Ratio	2.00399060
Dispersion correction	-0.080464237	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.28513	0.63838	1.92350
y	-4.36593	2.26894	-2.09699
z	-3.27086	3.46819	0.19733
μ [Debye]			7.25023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23914224	Eh
Final Single Point Energy	-1406.32441032
Nuclear Repulsion	1870.91117517	Eh
Zero point vibrational energy	0.3103601	Eh
Dispersion correction	-0.080464237	Eh


Total enthalpy	-1405.99023195	Eh
Final Gibbs free energy	-1406.05646941	Eh

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