/GSH GSH-H_tc_124_OptFreq

Title:	/GSH GSH-H_tc_124_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302720
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_124_OptFreq
N	-0.091121	3.097014	0.949727
H	0.333669	4.010062	0.870786
C	0.058488	2.432032	2.228224
H	-0.453027	3.006041	3.005699
C	1.507080	2.268255	2.662778
O	1.946350	1.284931	3.191767
C	-0.267552	2.486554	-0.242222
C	-0.944300	1.105257	-0.298702
O	-0.025549	3.060326	-1.297239
N	-0.111295	-0.012747	0.161157
H	-1.103657	0.948831	-1.366100
C	-2.321894	1.098540	0.372679
H	-0.594211	-0.899735	0.104150
H	-2.287505	1.363480	1.425378
H	-2.940755	1.841910	-0.129337
O	2.223016	3.380526	2.429017
H	3.110236	3.244004	2.786144
H	-0.374068	1.438785	2.204345
S	-3.153547	-0.506272	0.194594
H	-2.945520	-0.941037	1.441959
C	1.220490	-0.020715	0.091160
O	1.884352	1.029357	0.067067
C	1.948262	-1.337329	-0.048821
H	2.806991	-1.293792	0.623315
H	1.334283	-2.181568	0.263962
C	2.404195	-1.576152	-1.513998
H	1.589169	-2.023836	-2.081288
H	3.221332	-2.300062	-1.507300
C	2.824989	-0.344744	-2.324369
H	3.292309	-0.668104	-3.256637
N	3.815240	0.502493	-1.578551
H	3.284644	0.839194	-0.720045
H	4.650212	-0.019509	-1.323214
C	1.614761	0.534440	-2.683054
O	0.529579	0.056255	-2.855845
O	1.927370	1.821740	-2.752679
H	1.119465	2.364565	-2.597818
H	4.074441	1.320585	-2.128449

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	1.448840
N1	C7	1.350752
N1	H2	1.010116
C3	C5	1.521210
C3	H4	1.093436
C3	H18	1.083612
C5	O16	1.343263
C5	O6	1.199881
C7	C8	1.539207
C7	O9	1.225088
C8	C12	1.532502
C8	N10	1.468094
C8	H11	1.090505
N10	C21	1.333647
N10	H13	1.011536
C12	S19	1.816255
C12	H15	1.089774
C12	H14	1.086071
O16	H17	0.966094
S19	H20	1.337242
C21	C23	1.510867
C21	O22	1.242556
C23	C26	1.552950
C23	H24	1.091365
C23	H25	1.089744
C26	C29	1.533015
C26	H28	1.091697
C26	H27	1.089269
C29	C34	1.538269
C29	N31	1.501550
C29	H30	1.091821
N31	H32	1.063923
N31	H38	1.019239
N31	H33	1.017281
C34	O36	1.326542
C34	O35	1.198390
O36	H37	0.985572

Total SCF energy

	Value	Units
Total Energy	-1406.23015880	Eh
Nuclear Repulsion	1982.38143205	Eh
Electronic Energy	-3388.61159085	Eh
One Electron Energy	-5848.26673817	Eh
Two Electron Energy	2459.65514733	Eh
Potential Energy	-2807.70827007	Eh
Kinetic Energy	1401.47811127	Eh
Virial Ratio	2.00339074
Dispersion correction	-0.085998198	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.22330	-2.91357	3.30974
y	-6.55966	5.34262	-1.21704
z	0.11879	-0.50508	-0.38630
μ [Debye]			9.01703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2301588	Eh
Final Single Point Energy	-1406.31688377
Nuclear Repulsion	1982.38143205	Eh
Zero point vibrational energy	0.31116516	Eh
Dispersion correction	-0.085998198	Eh


Total enthalpy	-1405.98350027	Eh
Final Gibbs free energy	-1406.05182681	Eh

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