/GSH GSH-H_cc_013_OptFreq

Title:	/GSH GSH-H_cc_013_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303492
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_cc_013_OptFreq
N	-1.269280	-1.537855	-2.441348
H	-1.209700	-2.189863	-3.209450
C	-2.008122	-0.316137	-2.686830
H	-3.040236	-0.393427	-2.330609
C	-2.097437	0.041202	-4.158437
O	-2.527947	1.088203	-4.542685
C	-0.850698	-2.031498	-1.260569
C	-0.914254	-1.169138	0.019810
O	-0.335672	-3.143890	-1.190534
N	0.000550	-0.039156	-0.054939
H	-0.594030	-1.859349	0.801012
C	-2.303252	-0.662644	0.412535
H	-0.381953	0.893860	-0.025090
H	-2.265507	-0.353668	1.456581
H	-2.591323	0.198959	-0.187602
O	-1.675999	-0.945899	-4.973873
H	-1.813975	-0.647199	-5.883087
H	-1.535665	0.534368	-2.197898
S	-3.503373	-2.003023	0.195195
H	-4.557453	-1.329815	0.667824
C	1.368105	-0.074870	-0.062758
O	2.035645	0.935430	-0.096202
C	2.032611	-1.444284	-0.099502
H	2.909532	-1.363423	0.546103
H	1.378948	-2.228384	0.279565
C	2.436348	-1.755817	-1.549939
H	3.326781	-1.184773	-1.827598
H	1.646033	-1.456412	-2.238305
C	2.646945	-3.246017	-1.776292
H	1.709217	-3.769644	-1.573907
N	3.709365	-3.811464	-0.862662
H	4.294214	-4.426504	-1.456962
H	4.305414	-3.076117	-0.482594
C	3.121545	-3.612039	-3.177211
O	4.098935	-4.297474	-3.354445
O	2.343322	-3.113475	-4.119096
H	2.674121	-3.390439	-4.986599
H	3.314731	-4.338996	-0.086473

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	1.448704
N1	C7	1.346526
N1	H2	1.009279
C3	C5	1.517002
C3	H4	1.094590
C3	H18	1.088866
C5	O16	1.347930
C5	O6	1.195490
C7	C8	1.545016
C7	O9	1.227832
C8	C12	1.529733
C8	N10	1.455786
C8	H11	1.090510
N10	C21	1.368044
N10	H13	1.008820
C12	S19	1.812220
C12	H14	1.089460
C12	H15	1.088811
O16	H17	0.966917
S19	H20	1.337038
C21	C23	1.522568
C21	O22	1.211377
C23	C26	1.537473
C23	H24	1.091941
C23	H25	1.088935
C26	C29	1.521934
C26	H27	1.093644
C26	H28	1.089995
C29	C34	1.523743
C29	N31	1.511022
C29	H30	1.092922
N31	H32	1.036106
N31	H33	1.020030
N31	H38	1.018084
C34	O36	1.319600
C34	O35	1.206865
O36	H37	0.968865

Total SCF energy

	Value	Units
Total Energy	-1406.20513459	Eh
Nuclear Repulsion	1849.41148175	Eh
Electronic Energy	-3255.61661634	Eh
One Electron Energy	-5582.47409001	Eh
Two Electron Energy	2326.85747367	Eh
Potential Energy	-2806.82288150	Eh
Kinetic Energy	1400.61774691	Eh
Virial Ratio	2.00398923
Dispersion correction	-0.079941958	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.41882	-2.41289	3.00592
y	-1.47137	-1.15726	-2.62864
z	7.44434	-6.87406	0.57028
μ [Debye]			10.25278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20513459	Eh
Final Single Point Energy	-1406.2907315
Nuclear Repulsion	1849.41148175	Eh
Zero point vibrational energy	0.31011873	Eh
Dispersion correction	-0.079941958	Eh


Total enthalpy	-1405.95509703	Eh
Final Gibbs free energy	-1406.0223074	Eh

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